4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide

C27H32N2O3S — CID 100765407

IUPAC4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H32N2O3S/c1-6-22-8-12-24(13-9-22)21(4)28-27(30)25-14-10-23(11-15-25)18-29(33(5,31)32)26-16-7-19(2)20(3)17-26/h7-17,21H,6,18H2,1-5H3,(H,28,30)/t21-/m0/s1
InChIKeyFYSKFDUYNATDGN-NRFANRHFSA-N
MW464.63 g/mol
LogP5.32
Rot. Bonds8

About 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide

4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide (PubChem CID 100765407) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
PubChem CID100765407
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H32N2O3S/c1-6-22-8-12-24(13-9-22)21(4)28-27(30)25-14-10-23(11-15-25)18-29(33(5,31)32)26-16-7-19(2)20(3)17-26/h7-17,21H,6,18H2,1-5H3,(H,28,30)/t21-/m0/s1
InChIKeyFYSKFDUYNATDGN-NRFANRHFSA-N
XLogP5.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.32
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-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
N-[1-(4-ethylphenyl)ethyl]-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133261991
N-[(2R)-butan-2-yl]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1131217
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 125060844
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 53280500
4-[ethyl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100567468
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94026927
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 53287557

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide (CID 100765407) is 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide is CCc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The InChIKey is FYSKFDUYNATDGN-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-6-22-8-12-24(13-9-22)21(4)28-27(30)25-14-10-23(11-15-25)18-29(33(5,31)32)26-16-7-19(2)20(3)17-26/h7-17,21H,6,18H2,1-5H3,(H,28,30)/t21-/m0/s1.
What are the key properties of 4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 464.63 g/mol, XLogP of 5.32, 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-[(1S)-1-(4-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 100765407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).