2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide

C23H22BrN3O6S2 — CID 126416895

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H22BrN3O6S2/c1-16(28)17-4-3-5-21(14-17)27(34(2,30)31)15-23(29)25-19-10-12-22(13-11-19)35(32,33)26-20-8-6-18(24)7-9-20/h3-14,26H,15H2,1-2H3,(H,25,29)
InChIKeyXICQOLNEZIMUSC-UHFFFAOYSA-N
MW580.48 g/mol
LogP3.86
Rot. Bonds9

About 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide

2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide (PubChem CID 126416895) has the molecular formula C23H22BrN3O6S2 and a molecular weight of 580.48 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
PubChem CID126416895
Molecular FormulaC23H22BrN3O6S2
Molecular Weight580.48 g/mol
Exact Mass579.01
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C23H22BrN3O6S2/c1-16(28)17-4-3-5-21(14-17)27(34(2,30)31)15-23(29)25-19-10-12-22(13-11-19)35(32,33)26-20-8-6-18(24)7-9-20/h3-14,26H,15H2,1-2H3,(H,25,29)
InChIKeyXICQOLNEZIMUSC-UHFFFAOYSA-N
XLogP3.86
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
2-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)acetamide
CID 3324324
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 3931220
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-bromophenyl)acetamide
CID 2962960
2-(4-bromo-N-methylsulfonylanilino)-N-[4-[(2,3-dichlorophenyl)sulfamoyl]phenyl]acetamide
CID 43882280
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881021
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43880995
2-(3-acetyl-N-methylsulfonylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 113155569
2-(4-bromo-N-methylsulfonylanilino)-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1314108
2-(3-fluoro-N-methylsulfonylanilino)-N-[4-(pyridin-3-ylsulfamoyl)phenyl]acetamide
CID 38014764
3-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 113145358
2-(3-acetyl-N-methylsulfonylanilino)-N-tert-butylacetamide
CID 3538765

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide (CID 126416895) is 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide is CC(=O)c1cccc(N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is XICQOLNEZIMUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O6S2/c1-16(28)17-4-3-5-21(14-17)27(34(2,30)31)15-23(29)25-19-10-12-22(13-11-19)35(32,33)26-20-8-6-18(24)7-9-20/h3-14,26H,15H2,1-2H3,(H,25,29).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 580.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-methylsulfonylanilino)-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 126416895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).