4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

C30H30N2O3S2 — CID 94864605

IUPAC4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H30N2O3S2/c1-4-32(37(34,35)27-20-18-26(36-3)19-21-27)25-16-14-24(15-17-25)30(33)31-29(23-11-6-5-7-12-23)28-13-9-8-10-22(28)2/h5-21,29H,4H2,1-3H3,(H,31,33)/t29-/m0/s1
InChIKeySHNKPFYMKGUYHU-LJAQVGFWSA-N
MW530.72 g/mol
LogP6.45
Rot. Bonds9

About 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (PubChem CID 94864605) has the molecular formula C30H30N2O3S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
PubChem CID94864605
Molecular FormulaC30H30N2O3S2
Molecular Weight530.72 g/mol
Exact Mass530.17
IUPAC Name4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
SMILESCCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C30H30N2O3S2/c1-4-32(37(34,35)27-20-18-26(36-3)19-21-27)25-16-14-24(15-17-25)30(33)31-29(23-11-6-5-7-12-23)28-13-9-8-10-22(28)2/h5-21,29H,4H2,1-3H3,(H,31,33)/t29-/m0/s1
InChIKeySHNKPFYMKGUYHU-LJAQVGFWSA-N
XLogP6.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 28631973
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 94013014
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 125063667
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(R)-(2-methylphenyl)-phenylmethyl]benzamide
CID 28578950
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94864725
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methoxyphenyl)propyl]benzamide
CID 99957303
4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-phenylpropyl]benzamide
CID 28633363
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305741
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30304449
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide
CID 94026927

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The IUPAC name of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide (CID 94864605) is 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The canonical SMILES for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is CCN(c1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
The InChIKey is SHNKPFYMKGUYHU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30N2O3S2/c1-4-32(37(34,35)27-20-18-26(36-3)19-21-27)25-16-14-24(15-17-25)30(33)31-29(23-11-6-5-7-12-23)28-13-9-8-10-22(28)2/h5-21,29H,4H2,1-3H3,(H,31,33)/t29-/m0/s1.
What are the key properties of 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide?
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide has a molecular weight of 530.72 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(S)-(2-methylphenyl)-phenylmethyl]benzamide is sourced from PubChem (CID 94864605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).