4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide

C30H30N2O3S — CID 94018481

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C30H30N2O3S/c1-22-14-19-29(23(2)20-22)24(3)31-30(33)26-17-15-25(16-18-26)21-32(27-10-6-4-7-11-27)36(34,35)28-12-8-5-9-13-28/h4-20,24H,21H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyIRYGCDRIPFFBIP-DEOSSOPVSA-N
MW498.65 g/mol
LogP6.19
Rot. Bonds8

About 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide (PubChem CID 94018481) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
PubChem CID94018481
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1
InChIInChI=1S/C30H30N2O3S/c1-22-14-19-29(23(2)20-22)24(3)31-30(33)26-17-15-25(16-18-26)21-32(27-10-6-4-7-11-27)36(34,35)28-12-8-5-9-13-28/h4-20,24H,21H2,1-3H3,(H,31,33)/t24-/m0/s1
InChIKeyIRYGCDRIPFFBIP-DEOSSOPVSA-N
XLogP6.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[benzenesulfonyl(prop-2-enyl)amino]-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 132674498
4-[benzenesulfonyl(methyl)amino]-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 43885797
2-[benzenesulfonyl(benzyl)amino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 94015821
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 94019026
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287290
N-[1-(2,4-dimethylphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 43906009
4-[(2,3-dichloro-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 28635270
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 125077384
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30211773
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133220319
2-[benzenesulfonyl(methyl)amino]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92673178
4-(benzenesulfonamido)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-3-methylbenzamide
CID 92684420

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide (CID 94018481) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide is Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)c(C)c1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is IRYGCDRIPFFBIP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-22-14-19-29(23(2)20-22)24(3)31-30(33)26-17-15-25(16-18-26)21-32(27-10-6-4-7-11-27)36(34,35)28-12-8-5-9-13-28/h4-20,24H,21H2,1-3H3,(H,31,33)/t24-/m0/s1.
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 498.65 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 94018481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).