N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide

C36H33NO5S2 — CID 102027950

IUPACN-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C(=C(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H33NO5S2/c1-26-14-22-32(23-15-26)43(38,39)36(34(28-10-6-4-7-11-28)29-12-8-5-9-13-29)35(30-18-20-31(42-3)21-19-30)37-44(40,41)33-24-16-27(2)17-25-33/h4-25,35,37H,1-3H3
InChIKeyCWSIVFOXYYDSJD-UHFFFAOYSA-N
MW623.80 g/mol
LogP7.27
Rot. Bonds10

About N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide

N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 102027950) has the molecular formula C36H33NO5S2 and a molecular weight of 623.80 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID102027950
Molecular FormulaC36H33NO5S2
Molecular Weight623.80 g/mol
Exact Mass623.18
IUPAC NameN-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C(=C(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H33NO5S2/c1-26-14-22-32(23-15-26)43(38,39)36(34(28-10-6-4-7-11-28)29-12-8-5-9-13-29)35(30-18-20-31(42-3)21-19-30)37-44(40,41)33-24-16-27(2)17-25-33/h4-25,35,37H,1-3H3
InChIKeyCWSIVFOXYYDSJD-UHFFFAOYSA-N
XLogP7.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[(Z)-2-(4-methoxybenzoyl)-1-phenylpent-2-enyl]-4-methylbenzenesulfonamide
CID 46844305
N-[(1S,2S)-3-(4-methoxyphenyl)-3-oxo-1,2-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135056806
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
N-[(1R,2S)-1-bromo-3-(4-methoxyphenyl)-3-oxo-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102280791
N-[(Z)-3-iodo-1,2,3-triphenylprop-2-enyl]-4-methylbenzenesulfonamide
CID 10840704
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
N-[(2S)-1-(4-methoxyphenyl)-3-methyl-1-oxo-3-phenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 132583319

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide (CID 102027950) is N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide is COc1ccc(C(NS(=O)(=O)c2ccc(C)cc2)C(=C(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is CWSIVFOXYYDSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO5S2/c1-26-14-22-32(23-15-26)43(38,39)36(34(28-10-6-4-7-11-28)29-12-8-5-9-13-29)35(30-18-20-31(42-3)21-19-30)37-44(40,41)33-24-16-27(2)17-25-33/h4-25,35,37H,1-3H3.
What are the key properties of N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide?
N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 623.80 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3-diphenylprop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102027950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).