2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C19H28N6O3S2 — CID 2407630

IUPAC2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1
InChIInChI=1S/C19H28N6O3S2/c1-3-24(4-2)30(27,28)16-11-7-8-14(12-16)18-22-23-19(25(18)20)29-13-17(26)21-15-9-5-6-10-15/h7-8,11-12,15H,3-6,9-10,13,20H2,1-2H3,(H,21,26)
InChIKeyPDZIYMNVSXSAGH-UHFFFAOYSA-N
MW452.61 g/mol
LogP1.84
Rot. Bonds9

About 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 2407630) has the molecular formula C19H28N6O3S2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID2407630
Molecular FormulaC19H28N6O3S2
Molecular Weight452.61 g/mol
Exact Mass452.17
IUPAC Name2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1
InChIInChI=1S/C19H28N6O3S2/c1-3-24(4-2)30(27,28)16-11-7-8-14(12-16)18-22-23-19(25(18)20)29-13-17(26)21-15-9-5-6-10-15/h7-8,11-12,15H,3-6,9-10,13,20H2,1-2H3,(H,21,26)
InChIKeyPDZIYMNVSXSAGH-UHFFFAOYSA-N
XLogP1.84
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 2407630) is 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)NC3CCCC3)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is PDZIYMNVSXSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3S2/c1-3-24(4-2)30(27,28)16-11-7-8-14(12-16)18-22-23-19(25(18)20)29-13-17(26)21-15-9-5-6-10-15/h7-8,11-12,15H,3-6,9-10,13,20H2,1-2H3,(H,21,26).
What are the key properties of 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 452.61 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 2407630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).