ELN 318463 racemate

CAT: 0926-BJB59982-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0926-BJB59982-01Size:5 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

851599-82-1

Smiles

CCOC1=C (C (=CC (=C1) C (=O) OCC=C) I) OCC2=CC (=CC=C2) F

Molecular Formula

C19H20BrClN2O3S

Molecular Weight

471.8 g/mol

Controlled

Chemical Information

ELN 318463 racemate

CAS Number	851599-82-1
PubChem CID	18455200
IUPAC Name	N-[(4-bromophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
Molecular Formula	C19H20BrClN2O3S
Molecular Weight	471.8
XLogP	4.1
Topological Polar Surface Area	74.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	597

SMILES

C1CCNC(=O)C(C1)N(CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H20BrClN2O3S/c20-15-6-4-14(5-7-15)13-23(18-3-1-2-12-22-19(18)24)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2,(H,22,24)

InChIKey

KTCJYACFOQWRDO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 851599-82-1

CID: 18455200

Formula: C19H20BrClN2O3S

MW: 471.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	471.8
XLogP3	4.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	470.00665
Monoisotopic Mass	470.00665
Topological Polar Surface Area	74.9 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	597
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