N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

C23H22N4O2S2 — CID 139248555

IUPACN-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESCc1ccc(-n2c([C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H22N4O2S2/c1-17-12-14-19(15-13-17)27-22(24-25-23(27)30)21(16-18-8-4-2-5-9-18)26-31(28,29)20-10-6-3-7-11-20/h2-15,21,26H,16H2,1H3,(H,25,30)/t21-/m1/s1
InChIKeyFKHCUCIFMQAUHN-OAQYLSRUSA-N
MW450.59 g/mol
LogP4.50
Rot. Bonds7

About N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide

N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 139248555) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID139248555
Molecular FormulaC23H22N4O2S2
Molecular Weight450.59 g/mol
Exact Mass450.12
IUPAC NameN-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESCc1ccc(-n2c([C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H22N4O2S2/c1-17-12-14-19(15-13-17)27-22(24-25-23(27)30)21(16-18-8-4-2-5-9-18)26-31(28,29)20-10-6-3-7-11-20/h2-15,21,26H,16H2,1H3,(H,25,30)/t21-/m1/s1
InChIKeyFKHCUCIFMQAUHN-OAQYLSRUSA-N
XLogP4.50
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-Chlorophenyl)[(4-methylphenyl)sulfonyl][(4-phenyl-5-sulfanyl(1,2,4-triazol-3-yl))methyl]amine
CID 1156694
1-[3-(Dimethylsulfamoyl)phenyl]-3-(1,3-diphenylpropan-2-ylideneamino)thiourea
CID 4298451
4-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzenesulfonamide
CID 76310835
1-Butyl-3-[4-[5-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]sulfonylthiourea
CID 86288882
N-[1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 3323022
4-methyl-N-phenyl-N-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 1124620
1-[2-[4-(3-Cyclohexyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethyl]-3-phenylthiourea
CID 13147608
N-[(1R)-1-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 139248551
N-[(1S)-1-[4-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
CID 139248563
N,N-Diethyl-3-(5-mercapto-4-phenyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide
CID 2330614
4-phenyl-5-[3-(pyrrolidine-1-sulfonyl)phenyl]-4H-1,2,4-triazole-3-thiol
CID 2342030
3-[4-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylbenzene-1-sulfonamide
CID 2357219

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 139248555) is N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is Cc1ccc(-n2c([C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)n[nH]c2=S)cc1.
What is the InChIKey of N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is FKHCUCIFMQAUHN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-17-12-14-19(15-13-17)27-22(24-25-23(27)30)21(16-18-8-4-2-5-9-18)26-31(28,29)20-10-6-3-7-11-20/h2-15,21,26H,16H2,1H3,(H,25,30)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 450.59 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 139248555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).