N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide

C35H32NO2PS2 — CID 71490225

IUPACN-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(=C/[C@H](c2ccccc2)P(=S)(c2ccccc2)c2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32NO2PS2/c1-27-18-22-29(23-19-27)34(36-41(37,38)33-24-20-28(2)21-25-33)26-35(30-12-6-3-7-13-30)39(40,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,35-36H,1-2H3/b34-26-/t35-/m1/s1
InChIKeyDQMPIWYMFBTRLZ-HOPZYGGHSA-N
MW593.75 g/mol
LogP7.49
Rot. Bonds9

About N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide

N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide (PubChem CID 71490225) has the molecular formula C35H32NO2PS2 and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide
PubChem CID71490225
Molecular FormulaC35H32NO2PS2
Molecular Weight593.75 g/mol
Exact Mass593.16
IUPAC NameN-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(/C(=C/[C@H](c2ccccc2)P(=S)(c2ccccc2)c2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H32NO2PS2/c1-27-18-22-29(23-19-27)34(36-41(37,38)33-24-20-28(2)21-25-33)26-35(30-12-6-3-7-13-30)39(40,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,35-36H,1-2H3/b34-26-/t35-/m1/s1
InChIKeyDQMPIWYMFBTRLZ-HOPZYGGHSA-N
XLogP7.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E,1R)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-1-phenylprop-2-enyl]propanedioate
CID 102224653
N-[(S)-bis(4-chlorophenyl)phosphinothioyl-phenylmethyl]-4-methylbenzenesulfonamide
CID 102310004
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
4-methyl-N-(1-phenylethenyl)benzenesulfonamide
CID 11471299
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-(benzenesulfonyl)-N'-(4-methylphenyl)sulfonylpropanediamide
CID 135051885
1-benzamido-3-(4-methylphenyl)sulfonylurea
CID 4142958
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
CID 102421610
N-[(Z)-3-[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-3-oxo-1-phenylprop-1-enyl]benzenesulfonamide
CID 164523754

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide (CID 71490225) is N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide is Cc1ccc(/C(=C/[C@H](c2ccccc2)P(=S)(c2ccccc2)c2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
The InChIKey is DQMPIWYMFBTRLZ-HOPZYGGHSA-N. The full InChI is InChI=1S/C35H32NO2PS2/c1-27-18-22-29(23-19-27)34(36-41(37,38)33-24-20-28(2)21-25-33)26-35(30-12-6-3-7-13-30)39(40,31-14-8-4-9-15-31)32-16-10-5-11-17-32/h3-26,35-36H,1-2H3/b34-26-/t35-/m1/s1.
What are the key properties of N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide?
N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide has a molecular weight of 593.75 g/mol, XLogP of 7.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,3R)-3-diphenylphosphinothioyl-1-(4-methylphenyl)-3-phenylprop-1-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71490225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).