N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C13H16ClN3O2S — CID 866894

IUPACN-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-7-11-3-5-12(14)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyNMBRKTMCUYVFHG-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.20
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 866894) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID866894
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-7-11-3-5-12(14)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyNMBRKTMCUYVFHG-UHFFFAOYSA-N
XLogP2.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 866894) is N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is NMBRKTMCUYVFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-9-13(10(2)17-16-9)20(18,19)15-8-7-11-3-5-12(14)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 313.81 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 866894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).