Ibutilide USP Related Compound B

CAT: 1299-RM-I022104-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I022104-01Size:10 mg

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CAS Number

160087-98-9

Synonyms

N-ethyl-N-heptyl-4-hydroxy-4- (4- (methylsulfonamido) phenyl) butanamide

Molecular Formula

C20H34N2O4S

Molecular Weight

398.56

Target Alternative Name

Ibutilide

Product Name Synonym

N-ethyl-N-heptyl-4-hydroxy-4- (4- (methylsulfonamido) phenyl) butanamide

Chemical Information

N-Ethyl-n-heptyl-4-hydroxy-4-(4-(methylsulfonamido)phenyl)butanamide

CAS Number	160087-98-9
PubChem CID	71749683
IUPAC Name	N-ethyl-N-heptyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
Molecular Formula	C20H34N2O4S
Molecular Weight	398.6
XLogP	3.1
Topological Polar Surface Area	95.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Heavy Atom Count	27
Formal Charge	0
Complexity	511

SMILES

CCCCCCCN(CC)C(=O)CCC(C1=CC=C(C=C1)NS(=O)(=O)C)O

InChI

InChI=1S/C20H34N2O4S/c1-4-6-7-8-9-16-22(5-2)20(24)15-14-19(23)17-10-12-18(13-11-17)21-27(3,25)26/h10-13,19,21,23H,4-9,14-16H2,1-3H3

InChIKey

AJYZQCZASWLBGI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 160087-98-9

CID: 71749683

Formula: C20H34N2O4S

MW: 398.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	398.6
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	398.22392874
Monoisotopic Mass	398.22392874
Topological Polar Surface Area	95.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	511
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RM-I022103-01	Ibutilide USP Related Compound A
RM-C121501-01	Cilostazol USP Related Compound B
RM-O121624-01	Olopatadine USP Related Compound B
RM-C160711-01	Clopidogrel USP Related Compound B
RM-D150402-01	Dronedarone USP Related Compound B
RM-B031207-01	Bicalutamide USP Related Compound B
RM-A260902-01	Azacitidine USP Related Compound B
RM-B041311-01	Bendamustine USP Related Compound B
RM-A150919-01	Atomoxetine USP Related Compound B Hcl
RM-D121819-01	Usp Desloratadine Related Compound A

Catalog	Name
AR-I01115-01	Ibutilide Related Compound A
AR-I01116-01	Ibutilide Related Compound B
MBA94506-01	Estazolam Related Compound A
CS-EG-03533	Tramadol Related Compound A
CS-T-93662	Vinorelbine Related Compound A
CS-O-16666	Valrubicin related compound
CS-CY-00056	Travoprost Related Compound A
CS-O-14111	Tranylcypromine Related Compound A
CS-O-61077	Testosterone Related Compound A
FCA19889-01	Clonazepam related compound A