N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide

C12H15N3O3S2 — CID 23050800

IUPACN-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCSc1ccccc1S(=O)(=O)NC(=O)N1CCC=N1
InChIInChI=1S/C12H15N3O3S2/c1-2-19-10-6-3-4-7-11(10)20(17,18)14-12(16)15-9-5-8-13-15/h3-4,6-8H,2,5,9H2,1H3,(H,14,16)
InChIKeyXYUYSNNIIVWYSP-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.89
Rot. Bonds4

About N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide

N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 23050800) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID23050800
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCSc1ccccc1S(=O)(=O)NC(=O)N1CCC=N1
InChIInChI=1S/C12H15N3O3S2/c1-2-19-10-6-3-4-7-11(10)20(17,18)14-12(16)15-9-5-8-13-15/h3-4,6-8H,2,5,9H2,1H3,(H,14,16)
InChIKeyXYUYSNNIIVWYSP-UHFFFAOYSA-N
XLogP1.89
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide (CID 23050800) is N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide is CCSc1ccccc1S(=O)(=O)NC(=O)N1CCC=N1.
What is the InChIKey of N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is XYUYSNNIIVWYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-2-19-10-6-3-4-7-11(10)20(17,18)14-12(16)15-9-5-8-13-15/h3-4,6-8H,2,5,9H2,1H3,(H,14,16).
What are the key properties of N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide?
N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)sulfonyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 23050800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).