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

C22H20N4O2S2 — CID 18524128

IUPACN-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(-n2c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)c1C
InChIInChI=1S/C22H20N4O2S2/c1-15-7-6-10-20(16(15)2)26-21(23-24-22(26)29)17-11-13-18(14-12-17)25-30(27,28)19-8-4-3-5-9-19/h3-14,25H,1-2H3,(H,24,29)
InChIKeyJLWHYFOXVNXXHG-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.01
Rot. Bonds5

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

N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (PubChem CID 18524128) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
PubChem CID18524128
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC NameN-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide
SMILESCc1cccc(-n2c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)c1C
InChIInChI=1S/C22H20N4O2S2/c1-15-7-6-10-20(16(15)2)26-21(23-24-22(26)29)17-11-13-18(14-12-17)25-30(27,28)19-8-4-3-5-9-19/h3-14,25H,1-2H3,(H,24,29)
InChIKeyJLWHYFOXVNXXHG-UHFFFAOYSA-N
XLogP5.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.01
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-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide (CID 18524128) is N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is Cc1cccc(-n2c(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)n[nH]c2=S)c1C.
What is the InChIKey of N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
The InChIKey is JLWHYFOXVNXXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c1-15-7-6-10-20(16(15)2)26-21(23-24-22(26)29)17-11-13-18(14-12-17)25-30(27,28)19-8-4-3-5-9-19/h3-14,25H,1-2H3,(H,24,29).
What are the key properties of N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide?
N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 18524128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).