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CAT: 0926-FK24812-01Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-FK24812-01Size:2 mg

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CAS Number

139298-40-1

Synonyms

N-[2-[[[3- (4-Chlorophenyl) -2-propen-1-yl]methylamino]methyl]phenyl]-N- (2-hydroxyethyl) -4-methoxybenzenesulfonamide

MDL Number

MFCD00236424

Smiles

CN (C/C=C/C1=CC=C (C=C1) Cl) CC2=CC=CC=C2N (CCO) S (=O) (=O) C3=CC=C (C=C3) OC

Molecular Formula

C26H29ClN2O4S

Molecular Weight

501.04 g/mol

Controlled

Chemical Information

N-(2-(((3-(4-Chlorophenyl)-2-propen-1-yl)methylamino)methyl)phenyl)-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

CAS Number	139298-40-1
PubChem CID	3837
IUPAC Name	N-[2-[[3-(4-chlorophenyl)prop-2-enyl-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
Molecular Formula	C26H29ClN2O4S
Molecular Weight	501.0
XLogP	4.5
Topological Polar Surface Area	78.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Heavy Atom Count	34
Formal Charge	0
Complexity	713

SMILES

CN(CC=CC1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3

InChIKey

LLLQTDSSHZREGW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 139298-40-1

CID: 3837

Formula: C26H29ClN2O4S

MW: 501.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	501.0
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	500.1536563
Monoisotopic Mass	500.1536563
Topological Polar Surface Area	78.5 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	713
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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