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CAT: 0926-BHA70842-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-BHA70842-01Size:5 mg

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CAS Number

176708-42-2

MDL Number

MFCD22628835

Smiles

CN (C/C=C/C1=CC=C (C=C1) Cl) CC2=CC=CC=C2NS (=O) (=O) C3=CC=C (C=C3) OC

Molecular Formula

C24H25ClN2O3S

Molecular Weight

456.98 g/mol

Controlled

Chemical Information

(E)-N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide

CAS Number	176708-42-2
PubChem CID	5353702
IUPAC Name	N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-4-methoxybenzenesulfonamide
Molecular Formula	C24H25ClN2O3S
Molecular Weight	457.0
XLogP	5
Topological Polar Surface Area	67
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Heavy Atom Count	31
Formal Charge	0
Complexity	650

SMILES

CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C24H25ClN2O3S/c1-27(17-5-6-19-9-11-21(25)12-10-19)18-20-7-3-4-8-24(20)26-31(28,29)23-15-13-22(30-2)14-16-23/h3-16,26H,17-18H2,1-2H3/b6-5+

InChIKey

RUAOVVIUGUOYHA-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 176708-42-2

CID: 5353702

Formula: C24H25ClN2O3S

MW: 457.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	457.0
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	456.1274415
Monoisotopic Mass	456.1274415
Topological Polar Surface Area	67 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	650
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes