N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C13H17N3O2S2 — CID 60934151

IUPACN-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCSc1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H17N3O2S2/c1-4-19-12-8-6-5-7-11(12)16-20(17,18)13-9(2)14-15-10(13)3/h5-8,16H,4H2,1-3H3,(H,14,15)
InChIKeyLABJDMOOYSNCGH-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.94
Rot. Bonds5

About N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 60934151) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID60934151
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC NameN-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCCSc1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C13H17N3O2S2/c1-4-19-12-8-6-5-7-11(12)16-20(17,18)13-9(2)14-15-10(13)3/h5-8,16H,4H2,1-3H3,(H,14,15)
InChIKeyLABJDMOOYSNCGH-UHFFFAOYSA-N
XLogP2.94
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]phenyl]acetic acid
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N-(1H-indazol-4-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
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2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 2683771
N-(3-bromo-2-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 81497421
N-[(1R)-2-hydroxy-1-phenylethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 39404732
N-(1H-indol-7-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 110867609
N-(3-amino-2,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 60972945
N-(2-ethylsulfanylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 28570483
N-[(2-ethylphenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 64696182
N-[2-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 46379403
3,5-dimethyl-N-[6-(2-propan-2-ylanilino)-3-pyridinyl]-1H-pyrazole-4-sulfonamide
CID 113017795
N-[4-(1-hydroxyethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43417190

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 60934151) is N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is CCSc1ccccc1NS(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is LABJDMOOYSNCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-4-19-12-8-6-5-7-11(12)16-20(17,18)13-9(2)14-15-10(13)3/h5-8,16H,4H2,1-3H3,(H,14,15).
What are the key properties of N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 60934151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).