Bnta

CAT: 0926-KCB11925-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-KCB11925-01Size:25 mg

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CAS Number

685119-25-9

Smiles

C1=CC=C (C=C1) S (=O) (=O) C2=CSC (=C2NC (=O) C3=CC=CC=C3Cl) Br

Molecular Formula

C17H11BrClNO3S2

Molecular Weight

456.8 g/mol

Controlled

Chemical Information

N-(2-bromo-4-(phenylsulfonyl)thiophen-3-yl)-2-chlorobenzamide

CAS Number	685119-25-9
PubChem CID	2819453
IUPAC Name	N-[4-(benzenesulfonyl)-2-bromothiophen-3-yl]-2-chlorobenzamide
Molecular Formula	C17H11BrClNO3S2
Molecular Weight	456.8
XLogP	5.4
Topological Polar Surface Area	99.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	25
Formal Charge	0
Complexity	577

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CSC(=C2NC(=O)C3=CC=CC=C3Cl)Br

InChI

InChI=1S/C17H11BrClNO3S2/c18-16-15(20-17(21)12-8-4-5-9-13(12)19)14(10-24-16)25(22,23)11-6-2-1-3-7-11/h1-10H,(H,20,21)

InChIKey

OCNJYMSNHNAZON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 685119-25-9

CID: 2819453

Formula: C17H11BrClNO3S2

MW: 456.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	456.8
XLogP3	5.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	454.90523
Monoisotopic Mass	454.90523
Topological Polar Surface Area	99.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	577
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

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