N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide

C21H18BrNO3S — CID 19210750

IUPACN-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H18BrNO3S/c1-15-9-8-14-20(16(15)2)23(21(24)18-12-6-7-13-19(18)22)27(25,26)17-10-4-3-5-11-17/h3-14H,1-2H3
InChIKeyCPSWMSWYLYWCOA-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.10
Rot. Bonds4

About N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide

N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide (PubChem CID 19210750) has the molecular formula C21H18BrNO3S and a molecular weight of 444.35 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide
PubChem CID19210750
Molecular FormulaC21H18BrNO3S
Molecular Weight444.35 g/mol
Exact Mass443.02
IUPAC NameN-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide
SMILESCc1cccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H18BrNO3S/c1-15-9-8-14-20(16(15)2)23(21(24)18-12-6-7-13-19(18)22)27(25,26)17-10-4-3-5-11-17/h3-14H,1-2H3
InChIKeyCPSWMSWYLYWCOA-UHFFFAOYSA-N
XLogP5.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(benzenesulfonyl)-2-chloro-N-(2,3-dimethylphenyl)benzamide
CID 19210697
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19210212
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 19219288
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-methylbenzamide
CID 19210991
N-(benzenesulfonyl)-2-bromo-N-(4-methylphenyl)benzamide
CID 19210740
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 19210967
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-phenylpropanamide
CID 19210498
N-(benzenesulfonyl)-2-(3-bromophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 19218031
N-(benzenesulfonyl)-4-chloro-N-(2,3-dimethylphenyl)-3-nitrobenzamide
CID 19211254
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-phenoxybutanamide
CID 19218618
(E)-N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 19212274
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide?
The IUPAC name of N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide (CID 19210750) is N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide?
The canonical SMILES for N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide is Cc1cccc(N(C(=O)c2ccccc2Br)S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide?
The InChIKey is CPSWMSWYLYWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3S/c1-15-9-8-14-20(16(15)2)23(21(24)18-12-6-7-13-19(18)22)27(25,26)17-10-4-3-5-11-17/h3-14H,1-2H3.
What are the key properties of N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide?
N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide has a molecular weight of 444.35 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-bromo-N-(2,3-dimethylphenyl)benzamide is sourced from PubChem (CID 19210750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).