N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide

C40H36N2O4S2 — CID 118986827

IUPACN-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide
SMILESCc1cc(-c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)c(C)c2)ccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H36N2O4S2/c1-31-27-35(23-25-39(31)41(29-33-15-7-3-8-16-33)47(43,44)37-19-11-5-12-20-37)36-24-26-40(32(2)28-36)42(30-34-17-9-4-10-18-34)48(45,46)38-21-13-6-14-22-38/h3-28H,29-30H2,1-2H3
InChIKeyTZBOPWJYADEQMU-UHFFFAOYSA-N
MW672.87 g/mol
LogP8.76
Rot. Bonds11

About N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide

N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide (PubChem CID 118986827) has the molecular formula C40H36N2O4S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide
PubChem CID118986827
Molecular FormulaC40H36N2O4S2
Molecular Weight672.87 g/mol
Exact Mass672.21
IUPAC NameN-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide
SMILESCc1cc(-c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)c(C)c2)ccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H36N2O4S2/c1-31-27-35(23-25-39(31)41(29-33-15-7-3-8-16-33)47(43,44)37-19-11-5-12-20-37)36-24-26-40(32(2)28-36)42(30-34-17-9-4-10-18-34)48(45,46)38-21-13-6-14-22-38/h3-28H,29-30H2,1-2H3
InChIKeyTZBOPWJYADEQMU-UHFFFAOYSA-N
XLogP8.76
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.87
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)benzenesulfonamide
CID 3637157
2-[N-(benzenesulfonyl)-2,4-dimethylanilino]-N-benzyl-N-methylacetamide
CID 30169202
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N,N-dibenzylacetamide
CID 30170000
N-(2,4-dimethylphenyl)-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126385344
N-benzyl-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 126386470
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 132683161
N-benzyl-N-(2-phenylmethoxyphenyl)benzenesulfonamide
CID 91359794
N-benzyl-N-(3-fluoro-4-methylphenyl)-4-methylbenzenesulfonamide
CID 46014799
N,N-dibenzyl-2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 5094263
2-[benzenesulfonyl(benzyl)amino]-N-(2-methylphenyl)benzamide
CID 1097903

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide?
The IUPAC name of N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide (CID 118986827) is N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide is Cc1cc(-c2ccc(N(Cc3ccccc3)S(=O)(=O)c3ccccc3)c(C)c2)ccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide?
The InChIKey is TZBOPWJYADEQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4S2/c1-31-27-35(23-25-39(31)41(29-33-15-7-3-8-16-33)47(43,44)37-19-11-5-12-20-37)36-24-26-40(32(2)28-36)42(30-34-17-9-4-10-18-34)48(45,46)38-21-13-6-14-22-38/h3-28H,29-30H2,1-2H3.
What are the key properties of N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide?
N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide has a molecular weight of 672.87 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[benzenesulfonyl(benzyl)amino]-3-methylphenyl]-2-methylphenyl]-N-benzylbenzenesulfonamide is sourced from PubChem (CID 118986827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).