N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide

C21H17BrClNO3S — CID 3963233

IUPACN-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17BrClNO3S/c1-14-3-10-18(11-4-14)28(26,27)24(2)20-12-7-16(22)13-19(20)21(25)15-5-8-17(23)9-6-15/h3-13H,1-2H3
InChIKeyAZMXRIQBJJZRAC-UHFFFAOYSA-N
MW478.80 g/mol
LogP5.47
Rot. Bonds5

About N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide

N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 3963233) has the molecular formula C21H17BrClNO3S and a molecular weight of 478.80 g/mol. Its IUPAC name is N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID3963233
Molecular FormulaC21H17BrClNO3S
Molecular Weight478.80 g/mol
Exact Mass476.98
IUPAC NameN-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17BrClNO3S/c1-14-3-10-18(11-4-14)28(26,27)24(2)20-12-7-16(22)13-19(20)21(25)15-5-8-17(23)9-6-15/h3-13H,1-2H3
InChIKeyAZMXRIQBJJZRAC-UHFFFAOYSA-N
XLogP5.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.80
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005
3-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 53278713
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3,5-dimethylphenyl)benzamide
CID 5200570
N,N-dimethyl-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 27055363
2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 951596
N-[(4-chlorophenyl)methyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 26912045
(2-amino-4-bromophenyl)-(4-chlorophenyl)methanone
CID 15918246
N-(4-bromophenyl)-2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30172400
5-bromo-2-[[3-[(4-chlorophenyl)-methylsulfamoyl]benzoyl]amino]-N-methylsulfonylbenzamide
CID 10416149
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 126353526

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide (CID 3963233) is N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(Br)cc2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is AZMXRIQBJJZRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClNO3S/c1-14-3-10-18(11-4-14)28(26,27)24(2)20-12-7-16(22)13-19(20)21(25)15-5-8-17(23)9-6-15/h3-13H,1-2H3.
What are the key properties of N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 478.80 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(4-chlorobenzoyl)phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 3963233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).