4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

C31H32N2O3S — CID 94026927

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C31H32N2O3S/c1-22-14-19-28(20-24(22)3)33(37(4,35)36)21-25-15-17-27(18-16-25)31(34)32-30(26-11-6-5-7-12-26)29-13-9-8-10-23(29)2/h5-20,30H,21H2,1-4H3,(H,32,34)/t30-/m0/s1
InChIKeyLWARKEZVKTXKOR-PMERELPUSA-N
MW512.68 g/mol
LogP6.10
Rot. Bonds8

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (PubChem CID 94026927) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
PubChem CID94026927
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc(N(Cc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C31H32N2O3S/c1-22-14-19-28(20-24(22)3)33(37(4,35)36)21-25-15-17-27(18-16-25)31(34)32-30(26-11-6-5-7-12-26)29-13-9-8-10-23(29)2/h5-20,30H,21H2,1-4H3,(H,32,34)/t30-/m0/s1
InChIKeyLWARKEZVKTXKOR-PMERELPUSA-N
XLogP6.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
2-[benzyl(methylsulfonyl)amino]-N-[(2-methylphenyl)-phenylmethyl]benzamide
CID 43908026
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94016022
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303863
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]propanamide
CID 28580335
N-(2,6-difluorophenyl)-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 2206398

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (CID 94026927) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is Cc1ccc(N(Cc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)cc2)S(C)(=O)=O)cc1C.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is LWARKEZVKTXKOR-PMERELPUSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-22-14-19-28(20-24(22)3)33(37(4,35)36)21-25-15-17-27(18-16-25)31(34)32-30(26-11-6-5-7-12-26)29-13-9-8-10-23(29)2/h5-20,30H,21H2,1-4H3,(H,32,34)/t30-/m0/s1.
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 512.68 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 94026927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).