N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide

C16H17N5O3S3 — CID 56543508

IUPACN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)n[nH]c1=S
InChIInChI=1S/C16H17N5O3S3/c1-21-13(18-19-16(21)25)7-8-17-15(22)11-4-2-5-12(10-11)20-27(23,24)14-6-3-9-26-14/h2-6,9-10,20H,7-8H2,1H3,(H,17,22)(H,19,25)
InChIKeyYTUHAJDZIWLFFJ-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 56543508) has the molecular formula C16H17N5O3S3 and a molecular weight of 423.55 g/mol. Its IUPAC name is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID56543508
Molecular FormulaC16H17N5O3S3
Molecular Weight423.55 g/mol
Exact Mass423.05
IUPAC NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
SMILESCn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)n[nH]c1=S
InChIInChI=1S/C16H17N5O3S3/c1-21-13(18-19-16(21)25)7-8-17-15(22)11-4-2-5-12(10-11)20-27(23,24)14-6-3-9-26-14/h2-6,9-10,20H,7-8H2,1H3,(H,17,22)(H,19,25)
InChIKeyYTUHAJDZIWLFFJ-UHFFFAOYSA-N
XLogP2.31
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
N-pentyl-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786585
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
N-[3-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119432119
N-[2-(3-fluorophenyl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55788608
3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536569
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(4-thiophen-2-ylbutanoylamino)benzamide
CID 56577546
N-[2-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 120826976
N-[(2,4-dimethylphenyl)methyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55830367
5-methyl-4-[[3-(thiophen-2-ylsulfonylamino)benzoyl]amino]-1H-pyrazole-3-carboxamide
CID 56571363
N-(3-amino-2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119995200
N-[(4-chlorophenyl)methyl]-3-(thiophen-2-ylsulfonylamino)benzamide
CID 55786642

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide (CID 56543508) is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide is Cn1c(CCNC(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is YTUHAJDZIWLFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S3/c1-21-13(18-19-16(21)25)7-8-17-15(22)11-4-2-5-12(10-11)20-27(23,24)14-6-3-9-26-14/h2-6,9-10,20H,7-8H2,1H3,(H,17,22)(H,19,25).
What are the key properties of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide?
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 423.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 56543508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).