N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

C14H17N3O3S — CID 13141194

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O3S/c1-10-4-6-13(7-5-10)21(19,20)15-9-14(18)17-12(3)8-11(2)16-17/h4-8,15H,9H2,1-3H3
InChIKeyNNDIFMZLCYIZRC-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.43
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 13141194) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID13141194
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)n2nc(C)cc2C)cc1
InChIInChI=1S/C14H17N3O3S/c1-10-4-6-13(7-5-10)21(19,20)15-9-14(18)17-12(3)8-11(2)16-17/h4-8,15H,9H2,1-3H3
InChIKeyNNDIFMZLCYIZRC-UHFFFAOYSA-N
XLogP1.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 13141194) is N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(=O)n2nc(C)cc2C)cc1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is NNDIFMZLCYIZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-10-4-6-13(7-5-10)21(19,20)15-9-14(18)17-12(3)8-11(2)16-17/h4-8,15H,9H2,1-3H3.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 307.38 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 13141194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).