N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide

C20H18BrNO2S — CID 113232443

IUPACN-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H18BrNO2S/c1-16-12-13-20(19(21)14-16)25(23,24)22(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyWOLZBZGZLOXJDO-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.15
Rot. Bonds5

About N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide

N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 113232443) has the molecular formula C20H18BrNO2S and a molecular weight of 416.34 g/mol. Its IUPAC name is N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
PubChem CID113232443
Molecular FormulaC20H18BrNO2S
Molecular Weight416.34 g/mol
Exact Mass415.02
IUPAC NameN-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c(Br)c1
InChIInChI=1S/C20H18BrNO2S/c1-16-12-13-20(19(21)14-16)25(23,24)22(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3
InChIKeyWOLZBZGZLOXJDO-UHFFFAOYSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-bromo-N-ethyl-4-methylbenzenesulfonamide
CID 60731895
3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide
CID 38893058
2-bromo-N-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634284
N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide
CID 46022840
2-bromo-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 46567304
N-benzyl-2,3,5,6-tetramethyl-N-phenylbenzenesulfonamide
CID 22202594
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
2-bromo-N,4-dimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 60732273
2-[benzyl(phenyl)sulfamoyl]benzoic acid
CID 18615547
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
2-bromo-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 46457629

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide (CID 113232443) is N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c(Br)c1.
What is the InChIKey of N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is WOLZBZGZLOXJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2S/c1-16-12-13-20(19(21)14-16)25(23,24)22(18-10-6-3-7-11-18)15-17-8-4-2-5-9-17/h2-14H,15H2,1H3.
What are the key properties of N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide?
N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 416.34 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 113232443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).