4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide

C15H20N4O4S2 — CID 25468521

IUPAC4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C15H20N4O4S2/c1-18(2)25(21,22)13-7-5-12(6-8-13)23-9-10-24-15-17-16-14(20)19(15)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,20)
InChIKeyFGDLJWLMHLIXAU-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.33
Rot. Bonds8

About 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide

4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 25468521) has the molecular formula C15H20N4O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
PubChem CID25468521
Molecular FormulaC15H20N4O4S2
Molecular Weight384.48 g/mol
Exact Mass384.09
IUPAC Name4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(OCCSc2n[nH]c(=O)n2C2CC2)cc1
InChIInChI=1S/C15H20N4O4S2/c1-18(2)25(21,22)13-7-5-12(6-8-13)23-9-10-24-15-17-16-14(20)19(15)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,20)
InChIKeyFGDLJWLMHLIXAU-UHFFFAOYSA-N
XLogP1.33
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide (CID 25468521) is 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(OCCSc2n[nH]c(=O)n2C2CC2)cc1.
What is the InChIKey of 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FGDLJWLMHLIXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S2/c1-18(2)25(21,22)13-7-5-12(6-8-13)23-9-10-24-15-17-16-14(20)19(15)11-3-4-11/h5-8,11H,3-4,9-10H2,1-2H3,(H,16,20).
What are the key properties of 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide?
4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 384.48 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 25468521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).