2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide

C27H24BrN3O5S2 — CID 43881610

IUPAC2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H24BrN3O5S2/c1-20-7-5-9-23(17-20)30-37(33,34)25-15-13-22(14-16-25)29-27(32)19-31(24-10-6-8-21(28)18-24)38(35,36)26-11-3-2-4-12-26/h2-18,30H,19H2,1H3,(H,29,32)
InChIKeyCGQVWZVKYJACNZ-UHFFFAOYSA-N
MW614.54 g/mol
LogP5.39
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 43881610) has the molecular formula C27H24BrN3O5S2 and a molecular weight of 614.54 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
PubChem CID43881610
Molecular FormulaC27H24BrN3O5S2
Molecular Weight614.54 g/mol
Exact Mass613.03
IUPAC Name2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C27H24BrN3O5S2/c1-20-7-5-9-23(17-20)30-37(33,34)25-15-13-22(14-16-25)29-27(32)19-31(24-10-6-8-21(28)18-24)38(35,36)26-11-3-2-4-12-26/h2-18,30H,19H2,1H3,(H,29,32)
InChIKeyCGQVWZVKYJACNZ-UHFFFAOYSA-N
XLogP5.39
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 43877099
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 46772656
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 43907848
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 43879935
2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)-N-(4-bromophenyl)acetamide
CID 43891649
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880892
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-iodophenyl)acetamide
CID 43891612
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43879887
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881594
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide
CID 43881347
2-[N-(benzenesulfonyl)-3-methylanilino]-N-(4-fluorophenyl)acetamide
CID 1288293
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-(4-ethoxyphenyl)acetamide
CID 1361638

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide (CID 43881610) is 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide is Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cccc(Br)c3)S(=O)(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is CGQVWZVKYJACNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O5S2/c1-20-7-5-9-23(17-20)30-37(33,34)25-15-13-22(14-16-25)29-27(32)19-31(24-10-6-8-21(28)18-24)38(35,36)26-11-3-2-4-12-26/h2-18,30H,19H2,1H3,(H,29,32).
What are the key properties of 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide?
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 614.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 43881610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).