4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

C18H19N5O3S2 — CID 56544275

IUPAC4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C18H19N5O3S2/c1-22-16(20-21-18(22)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)23(2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,24)(H,21,27)
InChIKeyONWIYVWFHVNRJA-UHFFFAOYSA-N
MW417.52 g/mol
LogP2.23
Rot. Bonds6

About 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide

4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56544275) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56544275
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2C)cc1
InChIInChI=1S/C18H19N5O3S2/c1-22-16(20-21-18(22)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)23(2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,24)(H,21,27)
InChIKeyONWIYVWFHVNRJA-UHFFFAOYSA-N
XLogP2.23
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536569
N-[(4-methylphenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4801142
4-[methyl(phenyl)sulfamoyl]-N-propylbenzamide
CID 2432115
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 87043414
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 48731204
N-(2-amino-2-methylpropyl)-4-[methyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 119628528
2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]ethyl-di(propan-2-yl)azanium
CID 8919272
5-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]pentanoic acid
CID 119234171
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773
5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56577421

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56544275) is 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2n[nH]c(=S)n2C)cc1.
What is the InChIKey of 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is ONWIYVWFHVNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-22-16(20-21-18(22)27)12-19-17(24)13-8-10-15(11-9-13)28(25,26)23(2)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,19,24)(H,21,27).
What are the key properties of 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 417.52 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56544275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).