N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide

C20H18BrNO2S — CID 46022840

IUPACN-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H18BrNO2S/c1-16-6-5-9-20(14-16)25(23,24)22(15-17-7-3-2-4-8-17)19-12-10-18(21)11-13-19/h2-14H,15H2,1H3
InChIKeyLHEGTDZWJYLMAR-UHFFFAOYSA-N
MW416.34 g/mol
LogP5.15
Rot. Bonds5

About N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide

N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide (PubChem CID 46022840) has the molecular formula C20H18BrNO2S and a molecular weight of 416.34 g/mol. Its IUPAC name is N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide
PubChem CID46022840
Molecular FormulaC20H18BrNO2S
Molecular Weight416.34 g/mol
Exact Mass415.02
IUPAC NameN-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H18BrNO2S/c1-16-6-5-9-20(14-16)25(23,24)22(15-17-7-3-2-4-8-17)19-12-10-18(21)11-13-19/h2-14H,15H2,1H3
InChIKeyLHEGTDZWJYLMAR-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-[(4-fluorophenyl)methyl]-3-methyl-N-phenylbenzenesulfonamide
CID 46023035
N-(4-fluorophenyl)-3-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 42842072
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
N-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 46022175
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-2-bromo-4-methyl-N-phenylbenzenesulfonamide
CID 113232443
N-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 42841888
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195822
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 43892379
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100668354

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide (CID 46022840) is N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Br)cc2)c1.
What is the InChIKey of N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide?
The InChIKey is LHEGTDZWJYLMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2S/c1-16-6-5-9-20(14-16)25(23,24)22(15-17-7-3-2-4-8-17)19-12-10-18(21)11-13-19/h2-14H,15H2,1H3.
What are the key properties of N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide?
N-benzyl-N-(4-bromophenyl)-3-methylbenzenesulfonamide 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-N-(4-bromophenyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 46022840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).