3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide

C17H18FN3O3S — CID 102563494

IUPAC3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)C1CCOC1
InChIInChI=1S/C17H18FN3O3S/c1-3-16(13-6-7-24-11-13)20-25(22,23)14-4-5-17(15(18)8-14)21-10-12(2)9-19-21/h1,4-5,8-10,13,16,20H,6-7,11H2,2H3
InChIKeyKSCFQSRNDRLTLI-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.64
Rot. Bonds5

About 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide

3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide (PubChem CID 102563494) has the molecular formula C17H18FN3O3S and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide
PubChem CID102563494
Molecular FormulaC17H18FN3O3S
Molecular Weight363.41 g/mol
Exact Mass363.11
IUPAC Name3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide
SMILESC#CC(NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)C1CCOC1
InChIInChI=1S/C17H18FN3O3S/c1-3-16(13-6-7-24-11-13)20-25(22,23)14-4-5-17(15(18)8-14)21-10-12(2)9-19-21/h1,4-5,8-10,13,16,20H,6-7,11H2,2H3
InChIKeyKSCFQSRNDRLTLI-UHFFFAOYSA-N
XLogP1.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide (CID 102563494) is 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide is C#CC(NS(=O)(=O)c1ccc(-n2cc(C)cn2)c(F)c1)C1CCOC1.
What is the InChIKey of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide?
The InChIKey is KSCFQSRNDRLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3S/c1-3-16(13-6-7-24-11-13)20-25(22,23)14-4-5-17(15(18)8-14)21-10-12(2)9-19-21/h1,4-5,8-10,13,16,20H,6-7,11H2,2H3.
What are the key properties of 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide?
3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide has a molecular weight of 363.41 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-methylpyrazol-1-yl)-N-[1-(oxolan-3-yl)prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 102563494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).