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

C17H25N5O3S2 — CID 56543559

IUPAC5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCc2n[nH]c(=S)n2CC)c1
InChIInChI=1S/C17H25N5O3S2/c1-5-21(6-2)27(24,25)13-9-8-12(4)14(10-13)16(23)18-11-15-19-20-17(26)22(15)7-3/h8-10H,5-7,11H2,1-4H3,(H,18,23)(H,20,26)
InChIKeyBBJIXOWLVBWREW-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.23
Rot. Bonds8

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

5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide (PubChem CID 56543559) has the molecular formula C17H25N5O3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
PubChem CID56543559
Molecular FormulaC17H25N5O3S2
Molecular Weight411.55 g/mol
Exact Mass411.14
IUPAC Name5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCc2n[nH]c(=S)n2CC)c1
InChIInChI=1S/C17H25N5O3S2/c1-5-21(6-2)27(24,25)13-9-8-12(4)14(10-13)16(23)18-11-15-19-20-17(26)22(15)7-3/h8-10H,5-7,11H2,1-4H3,(H,18,23)(H,20,26)
InChIKeyBBJIXOWLVBWREW-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 1092803
5-(diethylsulfamoyl)-2-methoxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 56577421
2-[5-(diethylsulfamoyl)-2-oxo-1-pyridinyl]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 56576175
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
CID 56562296
N-(2-aminoethyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119382998
N-(3-aminobutyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 119496133
5-(diethylsulfamoyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylbenzamide
CID 87043361
5-(diethylsulfamoyl)-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 48731409
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,5-dimethylbenzamide
CID 9474464
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 56544009

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide (CID 56543559) is 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)NCc2n[nH]c(=S)n2CC)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide?
The InChIKey is BBJIXOWLVBWREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S2/c1-5-21(6-2)27(24,25)13-9-8-12(4)14(10-13)16(23)18-11-15-19-20-17(26)22(15)7-3/h8-10H,5-7,11H2,1-4H3,(H,18,23)(H,20,26).
What are the key properties of 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide?
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide has a molecular weight of 411.55 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 56543559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).