2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide

C14H17FN2O3S — CID 63362358

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(18,19)17-13-4-2-8-20-10-13/h5-6,9,13,17H,2,4,7-8,10,16H2
InChIKeyUKVGGCRKLAXHHZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.59
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide (PubChem CID 63362358) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide
PubChem CID63362358
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCCOC1
InChIInChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(18,19)17-13-4-2-8-20-10-13/h5-6,9,13,17H,2,4,7-8,10,16H2
InChIKeyUKVGGCRKLAXHHZ-UHFFFAOYSA-N
XLogP0.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide (CID 63362358) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide is NCC#Cc1cc(F)ccc1S(=O)(=O)NC1CCCOC1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide?
The InChIKey is UKVGGCRKLAXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-12-5-6-14(11(9-12)3-1-7-16)21(18,19)17-13-4-2-8-20-10-13/h5-6,9,13,17H,2,4,7-8,10,16H2.
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide has a molecular weight of 312.37 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-(oxan-3-yl)benzenesulfonamide is sourced from PubChem (CID 63362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).