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

C17H25N5O3S2 — CID 56546854

IUPAC5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C17H25N5O3S2/c1-5-22(6-2)27(24,25)13-8-7-12(3)14(11-13)16(23)18-10-9-15-19-20-17(26)21(15)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,23)(H,20,26)
InChIKeyRMGJNODHODAKSG-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.79
Rot. Bonds8

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

5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 56546854) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID56546854
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC Name5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C17H25N5O3S2/c1-5-22(6-2)27(24,25)13-8-7-12(3)14(11-13)16(23)18-10-9-15-19-20-17(26)21(15)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,23)(H,20,26)
InChIKeyRMGJNODHODAKSG-UHFFFAOYSA-N
XLogP1.79
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.79
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

5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56577421
2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56578076
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 60566565
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
N-(3-aminobutyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119496133
2-iodo-3-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536668
3-[methyl(phenyl)sulfamoyl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536569
2-[(4-fluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56543930
5-(furan-2-ylmethylsulfamoyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56544048

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 56546854) is 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCCc2n[nH]c(=S)n2C)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is RMGJNODHODAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-5-22(6-2)27(24,25)13-8-7-12(3)14(11-13)16(23)18-10-9-15-19-20-17(26)21(15)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,23)(H,20,26).
What are the key properties of 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 411.55 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 56546854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).