N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide

C13H17N3O2S2 — CID 56731081

IUPACN-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCCn1ccc(NS(=O)(=O)c2cccc(CSC)c2)n1
InChIInChI=1S/C13H17N3O2S2/c1-3-16-8-7-13(14-16)15-20(17,18)12-6-4-5-11(9-12)10-19-2/h4-9H,3,10H2,1-2H3,(H,14,15)
InChIKeyFCXIRGPNVARHNT-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.57
Rot. Bonds6

About N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide

N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide (PubChem CID 56731081) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide
PubChem CID56731081
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide
SMILESCCn1ccc(NS(=O)(=O)c2cccc(CSC)c2)n1
InChIInChI=1S/C13H17N3O2S2/c1-3-16-8-7-13(14-16)15-20(17,18)12-6-4-5-11(9-12)10-19-2/h4-9H,3,10H2,1-2H3,(H,14,15)
InChIKeyFCXIRGPNVARHNT-UHFFFAOYSA-N
XLogP2.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The IUPAC name of N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide (CID 56731081) is N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The canonical SMILES for N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide is CCn1ccc(NS(=O)(=O)c2cccc(CSC)c2)n1.
What is the InChIKey of N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide?
The InChIKey is FCXIRGPNVARHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-3-16-8-7-13(14-16)15-20(17,18)12-6-4-5-11(9-12)10-19-2/h4-9H,3,10H2,1-2H3,(H,14,15).
What are the key properties of N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide?
N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-3-yl)-3-(methylsulfanylmethyl)benzenesulfonamide is sourced from PubChem (CID 56731081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).