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

C16H23N5O4S2 — CID 56577421

IUPAC5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C16H23N5O4S2/c1-5-21(6-2)27(23,24)11-7-8-13(25-4)12(9-11)15(22)17-10-14-18-19-16(26)20(14)3/h7-9H,5-6,10H2,1-4H3,(H,17,22)(H,19,26)
InChIKeyRWOSRNWACJMEHY-UHFFFAOYSA-N
MW413.53 g/mol
LogP1.45
Rot. Bonds8

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

5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 56577421) has the molecular formula C16H23N5O4S2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID56577421
Molecular FormulaC16H23N5O4S2
Molecular Weight413.53 g/mol
Exact Mass413.12
IUPAC Name5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C16H23N5O4S2/c1-5-21(6-2)27(23,24)11-7-8-13(25-4)12(9-11)15(22)17-10-14-18-19-16(26)20(14)3/h7-9H,5-6,10H2,1-4H3,(H,17,22)(H,19,26)
InChIKeyRWOSRNWACJMEHY-UHFFFAOYSA-N
XLogP1.45
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
methyl 5-[[[5-(diethylsulfamoyl)-2-methoxybenzoyl]amino]methyl]-2-methoxybenzoate
CID 55650630
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
5-(diethylsulfamoyl)-2-methoxy-N-phenylbenzamide
CID 19257737
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
4-[methyl(phenyl)sulfamoyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544275
5-(diethylsulfamoyl)-2-methoxy-N-[2-(4-propan-2-yloxyphenyl)ethyl]benzamide
CID 33161310
5-(diethylsulfamoyl)-2-methoxy-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]benzamide
CID 56555872
5-(diethylsulfamoyl)-N-(2,6-dimethylphenyl)-2-methoxybenzamide
CID 19257762
5-(diethylsulfamoyl)-N-[4-(dimethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 19257781

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 56577421) is 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(C(=O)NCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is RWOSRNWACJMEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4S2/c1-5-21(6-2)27(23,24)11-7-8-13(25-4)12(9-11)15(22)17-10-14-18-19-16(26)20(14)3/h7-9H,5-6,10H2,1-4H3,(H,17,22)(H,19,26).
What are the key properties of 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide?
5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 413.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 56577421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).