N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

C13H14FNO3S — CID 54926863

IUPACN-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H14FNO3S/c1-15(12-5-6-12)19(17,18)13-7-4-11(14)9-10(13)3-2-8-16/h4,7,9,12,16H,5-6,8H2,1H3
InChIKeyODEDGQDFAXLIIH-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.95
Rot. Bonds3

About N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide

N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (PubChem CID 54926863) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
PubChem CID54926863
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC NameN-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
SMILESCN(C1CC1)S(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H14FNO3S/c1-15(12-5-6-12)19(17,18)13-7-4-11(14)9-10(13)3-2-8-16/h4,7,9,12,16H,5-6,8H2,1H3
InChIKeyODEDGQDFAXLIIH-UHFFFAOYSA-N
XLogP0.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide (CID 54926863) is N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is CN(C1CC1)S(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
The InChIKey is ODEDGQDFAXLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c1-15(12-5-6-12)19(17,18)13-7-4-11(14)9-10(13)3-2-8-16/h4,7,9,12,16H,5-6,8H2,1H3.
What are the key properties of N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide?
N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide has a molecular weight of 283.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 54926863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).