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

C19H21N5O3S2 — CID 56536569

IUPAC3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C19H21N5O3S2/c1-23-17(21-22-19(23)28)11-12-20-18(25)14-7-6-10-16(13-14)29(26,27)24(2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyFPIWKVQZYHOBNC-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.28
Rot. Bonds7

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

3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56536569) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56536569
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C19H21N5O3S2/c1-23-17(21-22-19(23)28)11-12-20-18(25)14-7-6-10-16(13-14)29(26,27)24(2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,20,25)(H,22,28)
InChIKeyFPIWKVQZYHOBNC-UHFFFAOYSA-N
XLogP2.28
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.28
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-(benzenesulfonamido)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543608
4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544275
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
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CID 31839813
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
3-[methyl(phenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 26591232
3-[methyl(phenyl)sulfamoyl]-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 2331691
3-[methyl(phenyl)sulfamoyl]-N-[2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 4230999
N-[2-(methylamino)propyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 120831499
3-[methyl(phenyl)sulfamoyl]-N-[(2R)-2-[[3-[methyl(phenyl)sulfamoyl]benzoyl]amino]propyl]benzamide
CID 92853144
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
N-[3-(2-ethylpiperidin-1-yl)propyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 132672994

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56536569) is 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is FPIWKVQZYHOBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-23-17(21-22-19(23)28)11-12-20-18(25)14-7-6-10-16(13-14)29(26,27)24(2)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,20,25)(H,22,28).
What are the key properties of 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 431.54 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56536569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).