2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide

C14H17F2N3O3S — CID 71973923

IUPAC2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide
SMILESCOCCCn1ccc(NS(=O)(=O)c2cc(C)c(F)cc2F)n1
InChIInChI=1S/C14H17F2N3O3S/c1-10-8-13(12(16)9-11(10)15)23(20,21)18-14-4-6-19(17-14)5-3-7-22-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18)
InChIKeyDACDXKIVNOFYRM-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.31
Rot. Bonds7

About 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide

2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide (PubChem CID 71973923) has the molecular formula C14H17F2N3O3S and a molecular weight of 345.37 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide
PubChem CID71973923
Molecular FormulaC14H17F2N3O3S
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC Name2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide
SMILESCOCCCn1ccc(NS(=O)(=O)c2cc(C)c(F)cc2F)n1
InChIInChI=1S/C14H17F2N3O3S/c1-10-8-13(12(16)9-11(10)15)23(20,21)18-14-4-6-19(17-14)5-3-7-22-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18)
InChIKeyDACDXKIVNOFYRM-UHFFFAOYSA-N
XLogP2.31
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide (CID 71973923) is 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide is COCCCn1ccc(NS(=O)(=O)c2cc(C)c(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide?
The InChIKey is DACDXKIVNOFYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3S/c1-10-8-13(12(16)9-11(10)15)23(20,21)18-14-4-6-19(17-14)5-3-7-22-2/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18).
What are the key properties of 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide?
2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide has a molecular weight of 345.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(3-methoxypropyl)pyrazol-3-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 71973923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).