E-4031 dihydrochloride 25mg

CAT: 0628-A12857-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A12857-25Size:25 mg

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CAS Number

113559-13-0

Chemical Information

E-4031

E-4031 is a sulfonamide.

CAS Number	113559-13-0
PubChem CID	3185
IUPAC Name	N-[4-[1-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-4-carbonyl]phenyl]methanesulfonamide
Molecular Formula	C21H27N3O3S
Molecular Weight	401.5
XLogP	2.4
Topological Polar Surface Area	87.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	28
Formal Charge	0
Complexity	603

SMILES

CC1=NC(=CC=C1)CCN2CCC(CC2)C(=O)C3=CC=C(C=C3)NS(=O)(=O)C

InChI

InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3

InChIKey

SRUISGSHWFJION-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 113559-13-0

CID: 3185

Formula: C21H27N3O3S

MW: 401.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	401.5
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	401.17731291
Monoisotopic Mass	401.17731291
Topological Polar Surface Area	87.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	603
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
A12857-5	E-4031 dihydrochloride 5mg
A12857-10	E-4031 dihydrochloride 10mg
A12857-2	E-4031 dihydrochloride 2mg
A12857-100	E-4031 dihydrochloride 100mg
A12857-50	E-4031 dihydrochloride 50mg
A16309-25	DG172 dihydrochloride 25mg
A17149-25	E6446 dihydrochloride 25mg
A18047-25	Mirodenafil dihydrochloride 25mg
A21432-25	Banoxantrone dihydrochloride 25mg
A21356-25	Veliparib dihydrochloride 25mg

Catalog	Name
MBS384654-01	E-4031 dihydrochloride
BML-KC158-0005	E-4031 . dihydrochloride
GTR19231844-01	(E) -Flupentixol dihydrochloride
ZDA66127	(E/Z) -Trelnarizine dihydrochloride
276421-01	(E/Z) -Flupentixol dihydrochloride
TRC-F598050-50MG	(E/Z)-Flupentixol Dihydrochloride
TRC-F597981-50MG	trans-(E)-Flupentixol Dihydrochloride
NEA55913	E-4031