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

C22H19ClN4O2S2 — CID 139248564

IUPACN-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H19ClN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m0/s1
InChIKeyJCFHYPMQKKAIBS-FQEVSTJZSA-N
MW471.01 g/mol
LogP4.85
Rot. Bonds7

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

N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (PubChem CID 139248564) has the molecular formula C22H19ClN4O2S2 and a molecular weight of 471.01 g/mol. Its IUPAC name is N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
PubChem CID139248564
Molecular FormulaC22H19ClN4O2S2
Molecular Weight471.01 g/mol
Exact Mass470.06
IUPAC NameN-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide
SMILESO=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C22H19ClN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m0/s1
InChIKeyJCFHYPMQKKAIBS-FQEVSTJZSA-N
XLogP4.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide (CID 139248564) is N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is O=S(=O)(N[C@@H](Cc1ccccc1)c1n[nH]c(=S)n1-c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
The InChIKey is JCFHYPMQKKAIBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19ClN4O2S2/c23-17-11-13-18(14-12-17)27-21(24-25-22(27)30)20(15-16-7-3-1-4-8-16)26-31(28,29)19-9-5-2-6-10-19/h1-14,20,26H,15H2,(H,25,30)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide?
N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide has a molecular weight of 471.01 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 139248564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).