N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

C22H20N4O2S2 — CID 139248523

IUPACN-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,19-14-8-3-9-15-19)25-20(16-17-10-4-1-5-11-17)21-23-24-22(29)26(21)18-12-6-2-7-13-18/h1-15,20,25H,16H2,(H,24,29)/t20-/m0/s1
InChIKeyUOIMASIWFQUOEM-FQEVSTJZSA-N
MW436.56 g/mol
LogP4.19
Rot. Bonds7

About N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide

N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (PubChem CID 139248523) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
PubChem CID139248523
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC NameN-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20N4O2S2/c27-30(28,19-14-8-3-9-15-19)25-20(16-17-10-4-1-5-11-17)21-23-24-22(29)26(21)18-12-6-2-7-13-18/h1-15,20,25H,16H2,(H,24,29)/t20-/m0/s1
InChIKeyUOIMASIWFQUOEM-FQEVSTJZSA-N
XLogP4.19
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.19
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
4-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76314453
4-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 76318042
4-[4-(4-sulfamoylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]benzenesulfonamide
CID 76325374
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide (CID 139248523) is N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is O=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is UOIMASIWFQUOEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-30(28,19-14-8-3-9-15-19)25-20(16-17-10-4-1-5-11-17)21-23-24-22(29)26(21)18-12-6-2-7-13-18/h1-15,20,25H,16H2,(H,24,29)/t20-/m0/s1.
What are the key properties of N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide?
N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-phenyl-1-(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 139248523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).