4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide

C29H27ClN2O3S — CID 94016022

IUPAC4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@H](NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27ClN2O3S/c1-21-8-12-24(13-9-21)28(23-6-4-3-5-7-23)31-29(33)25-14-18-27(19-15-25)32(36(2,34)35)20-22-10-16-26(30)17-11-22/h3-19,28H,20H2,1-2H3,(H,31,33)/t28-/m1/s1
InChIKeyBRIQFHQIDSDOHR-MUUNZHRXSA-N
MW519.07 g/mol
LogP6.13
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide (PubChem CID 94016022) has the molecular formula C29H27ClN2O3S and a molecular weight of 519.07 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
PubChem CID94016022
Molecular FormulaC29H27ClN2O3S
Molecular Weight519.07 g/mol
Exact Mass518.14
IUPAC Name4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide
SMILESCc1ccc([C@H](NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C29H27ClN2O3S/c1-21-8-12-24(13-9-21)28(23-6-4-3-5-7-23)31-29(33)25-14-18-27(19-15-25)32(36(2,34)35)20-22-10-16-26(30)17-11-22/h3-19,28H,20H2,1-2H3,(H,31,33)/t28-/m1/s1
InChIKeyBRIQFHQIDSDOHR-MUUNZHRXSA-N
XLogP6.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
N-[(1S)-1-(4-methylphenyl)propyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92680361
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(4-methylphenyl)-phenylmethyl]benzamide
CID 46763987
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94026927
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
N-[(2-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1210619
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide (CID 94016022) is 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide is Cc1ccc([C@H](NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is BRIQFHQIDSDOHR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H27ClN2O3S/c1-21-8-12-24(13-9-21)28(23-6-4-3-5-7-23)31-29(33)25-14-18-27(19-15-25)32(36(2,34)35)20-22-10-16-26(30)17-11-22/h3-19,28H,20H2,1-2H3,(H,31,33)/t28-/m1/s1.
What are the key properties of 4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide?
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(R)-(4-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 519.07 g/mol, XLogP of 6.13, 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-[(R)-(4-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 94016022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).