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

C17H19N5O4S2 — CID 56544048

IUPAC5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C17H19N5O4S2/c1-11-5-6-13(28(24,25)19-9-12-4-3-7-26-12)8-14(11)16(23)18-10-15-20-21-17(27)22(15)2/h3-8,19H,9-10H2,1-2H3,(H,18,23)(H,21,27)
InChIKeyDEZPAWADPUBHAW-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.79
Rot. Bonds7

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

5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56544048) has the molecular formula C17H19N5O4S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56544048
Molecular FormulaC17H19N5O4S2
Molecular Weight421.50 g/mol
Exact Mass421.09
IUPAC Name5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1n[nH]c(=S)n1C
InChIInChI=1S/C17H19N5O4S2/c1-11-5-6-13(28(24,25)19-9-12-4-3-7-26-12)8-14(11)16(23)18-10-15-20-21-17(27)22(15)2/h3-8,19H,9-10H2,1-2H3,(H,18,23)(H,21,27)
InChIKeyDEZPAWADPUBHAW-UHFFFAOYSA-N
XLogP1.79
TPSA122.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.79
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

5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 78863657
3-[[5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoyl]amino]-2-methylpropanoic acid
CID 119237132
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 134034036
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55628988
5-(furan-2-ylmethylsulfamoyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]-2-methylbenzamide
CID 46671837
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55981661
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 55454491
N-[2-(2-fluorophenyl)ethyl]-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 31282083
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-(2-phenoxyethyl)benzamide
CID 32934312
3-(benzamidocarbamoyl)-N-(furan-2-ylmethyl)-4-methylbenzenesulfonamide
CID 43002494
5-(furan-2-ylmethylsulfamoyl)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylbenzamide
CID 46446715

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56544048) is 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1n[nH]c(=S)n1C.
What is the InChIKey of 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is DEZPAWADPUBHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S2/c1-11-5-6-13(28(24,25)19-9-12-4-3-7-26-12)8-14(11)16(23)18-10-15-20-21-17(27)22(15)2/h3-8,19H,9-10H2,1-2H3,(H,18,23)(H,21,27).
What are the key properties of 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 421.50 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56544048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).