4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide

C25H27ClN2O3S — CID 100544112

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-19-5-9-21(10-6-19)18(2)27-25(29)22-11-15-24(16-12-22)28(32(3,30)31)17-20-7-13-23(26)14-8-20/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyPNSJNOJTMZBHGW-SFHVURJKSA-N
MW471.02 g/mol
LogP5.36
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide (PubChem CID 100544112) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
PubChem CID100544112
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
SMILESCCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-19-5-9-21(10-6-19)18(2)27-25(29)22-11-15-24(16-12-22)28(32(3,30)31)17-20-7-13-23(26)14-8-20/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1
InChIKeyPNSJNOJTMZBHGW-SFHVURJKSA-N
XLogP5.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)ethyl]-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133261991
4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 125060844
4-[ethyl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 100567468
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100765407
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 30398853
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]benzamide
CID 133188718
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
CID 94016022
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 8751478
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100701915

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide (CID 100544112) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide is CCc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
The InChIKey is PNSJNOJTMZBHGW-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-4-19-5-9-21(10-6-19)18(2)27-25(29)22-11-15-24(16-12-22)28(32(3,30)31)17-20-7-13-23(26)14-8-20/h5-16,18H,4,17H2,1-3H3,(H,27,29)/t18-/m0/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide has a molecular weight of 471.02 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide is sourced from PubChem (CID 100544112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).