(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide

C36H31NO3S2 — CID 139184854

IUPAC(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1)[C@@](Sc1ccccc1)(C(=O)N(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C36H31NO3S2/c1-3-34(29-16-8-4-9-17-29)36(30-18-10-5-11-19-30,41-32-22-14-7-15-23-32)35(38)37(31-20-12-6-13-21-31)42(39,40)33-26-24-28(2)25-27-33/h3-27,34H,1H2,2H3/t34-,36+/m0/s1
InChIKeyAWIMWCXZJHXQMG-PUDHBBIYSA-N
MW589.78 g/mol
LogP8.37
Rot. Bonds10

About (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide

(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide (PubChem CID 139184854) has the molecular formula C36H31NO3S2 and a molecular weight of 589.78 g/mol. Its IUPAC name is (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide.

Molecular Properties

Compound Name(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide
PubChem CID139184854
Molecular FormulaC36H31NO3S2
Molecular Weight589.78 g/mol
Exact Mass589.17
IUPAC Name(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide
SMILESC=C[C@@H](c1ccccc1)[C@@](Sc1ccccc1)(C(=O)N(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C36H31NO3S2/c1-3-34(29-16-8-4-9-17-29)36(30-18-10-5-11-19-30,41-32-22-14-7-15-23-32)35(38)37(31-20-12-6-13-21-31)42(39,40)33-26-24-28(2)25-27-33/h3-27,34H,1H2,2H3/t34-,36+/m0/s1
InChIKeyAWIMWCXZJHXQMG-PUDHBBIYSA-N
XLogP8.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 118707356
N-{4-[(tert-butylamino)sulfonyl]phenyl}-2-phenyl-2-(phenylthio)acetamide
CID 2928544
2-(4-ethylsulfonylphenyl)-N-[4-[[(4-phenylphenyl)methyl-propylamino]methyl]phenyl]acetamide
CID 76310256
2-(4-ethylsulfonylphenyl)-N-(4-phenylphenyl)acetamide
CID 122187579
2-phenyl-2-(phenylsulfanyl)-N-(4-sulfamoylphenyl)acetamide
CID 2905535
N-{4-[(acetylamino)sulfonyl]phenyl}-2-phenyl-2-(phenylthio)acetamide
CID 2905660
US11084784, Example 25
CID 118395803
2-phenyl-N-(4-{[4-(2-phenylacetylamino)phenyl]sulfonyl}phenyl)acetamide
CID 1098894
1-(4-Methylphenyl)sulfonyl-3,3-diphenylindol-2-one
CID 11419286
2-(4-aminophenyl)sulfanyl-2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 22776132
2-(4-ethylsulfonylphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 155562159
(3R,4R)-4-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-diphenyl-3,4-dihydropyridin-2-one
CID 146162581

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide?
The IUPAC name of (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide (CID 139184854) is (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide.
What is the SMILES notation for (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide?
The canonical SMILES for (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide is C=C[C@@H](c1ccccc1)[C@@](Sc1ccccc1)(C(=O)N(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide?
The InChIKey is AWIMWCXZJHXQMG-PUDHBBIYSA-N. The full InChI is InChI=1S/C36H31NO3S2/c1-3-34(29-16-8-4-9-17-29)36(30-18-10-5-11-19-30,41-32-22-14-7-15-23-32)35(38)37(31-20-12-6-13-21-31)42(39,40)33-26-24-28(2)25-27-33/h3-27,34H,1H2,2H3/t34-,36+/m0/s1.
What are the key properties of (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide?
(2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide has a molecular weight of 589.78 g/mol, XLogP of 8.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4-methylphenyl)sulfonyl-N,2,3-triphenyl-2-phenylsulfanylpent-4-enamide is sourced from PubChem (CID 139184854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).