4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide

C14H19N3O3S — CID 139781966

IUPAC4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-10-5-7-12(8-6-10)21(19,20)15-9-3-4-13-11(2)16-17-14(13)18/h5-8,15H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyGPMFQSHMKWMCTL-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.23
Rot. Bonds6

About 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide

4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide (PubChem CID 139781966) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide
PubChem CID139781966
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C14H19N3O3S/c1-10-5-7-12(8-6-10)21(19,20)15-9-3-4-13-11(2)16-17-14(13)18/h5-8,15H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyGPMFQSHMKWMCTL-UHFFFAOYSA-N
XLogP1.23
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide (CID 139781966) is 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCc2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide?
The InChIKey is GPMFQSHMKWMCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10-5-7-12(8-6-10)21(19,20)15-9-3-4-13-11(2)16-17-14(13)18/h5-8,15H,3-4,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide?
4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide has a molecular weight of 309.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 139781966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).