ELN318463

CAT: 0013-GTR19205955-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19205955-02Size:50 mg

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

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Description

ELN318463

CAS Number

851600-86-7

Field of Research

Neuroscience, Protein Biochemistry, Stem Cell & Developmental Biology

Smiles

Clc1ccc (cc1) S (=O) (=O) N (Cc1ccc (Br) cc1) [C@@H]1CCCCNC1=O

Molecular Formula

C19H20BrClN2O3S

Molecular Weight

471.8

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

N-[(4-bromophenyl)methyl]-4-chloro-N-[(3R)-hexahydro-2-oxo-1H-azepin-3-yl]-Benzenesulfonamide

CAS Number	851600-86-7
PubChem CID	46883899
IUPAC Name	N-[(4-bromophenyl)methyl]-4-chloro-N-[(3R)-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@@H](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)/t18-/m1/s1

InChIKey

KTCJYACFOQWRDO-GOSISDBHSA-N

Chemical Structure

2D Structure

CAS: 851600-86-7

CID: 46883899

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	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes