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

C17H23N5O3S2 — CID 56562296

IUPAC5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)n[nH]c1=S
InChIInChI=1S/C17H23N5O3S2/c1-3-22-15(19-20-17(22)26)8-9-18-16(23)14-10-13(7-4-11(14)2)27(24,25)21-12-5-6-12/h4,7,10,12,21H,3,5-6,8-9H2,1-2H3,(H,18,23)(H,20,26)
InChIKeyCPPYPKRQXWRVMR-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.68
Rot. Bonds8

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

5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide (PubChem CID 56562296) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
PubChem CID56562296
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC Name5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide
SMILESCCn1c(CCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)n[nH]c1=S
InChIInChI=1S/C17H23N5O3S2/c1-3-22-15(19-20-17(22)26)8-9-18-16(23)14-10-13(7-4-11(14)2)27(24,25)21-12-5-6-12/h4,7,10,12,21H,3,5-6,8-9H2,1-2H3,(H,18,23)(H,20,26)
InChIKeyCPPYPKRQXWRVMR-UHFFFAOYSA-N
XLogP1.68
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 56578163
5-(cyclopropylsulfamoyl)-2-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 24654863
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 56543877
5-(diethylsulfamoyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-methylbenzamide
CID 56543559
2-chloro-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 56562583
5-(diethylsulfamoyl)-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56546854
5-(cyclopropylsulfamoyl)-2-methyl-N-(2-thiophen-3-ylethyl)benzamide
CID 46413675
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-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 56562482
5-(cyclopropylsulfamoyl)-2-methyl-N-(2-phenoxyethyl)benzamide
CID 32934577
5-(cyclopropylsulfamoyl)-2-methyl-N-[(4-nitrophenyl)methyl]benzamide
CID 55945412
5-(cyclopropylsulfamoyl)-2-methyl-N-propan-2-ylbenzamide
CID 51233854

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The IUPAC name of 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide (CID 56562296) is 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The canonical SMILES for 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide is CCn1c(CCNC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)n[nH]c1=S.
What is the InChIKey of 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
The InChIKey is CPPYPKRQXWRVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-3-22-15(19-20-17(22)26)8-9-18-16(23)14-10-13(7-4-11(14)2)27(24,25)21-12-5-6-12/h4,7,10,12,21H,3,5-6,8-9H2,1-2H3,(H,18,23)(H,20,26).
What are the key properties of 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide?
5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide has a molecular weight of 409.54 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylsulfamoyl)-N-[2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methylbenzamide is sourced from PubChem (CID 56562296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).