4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H10F4N2O2S — CID 116529303

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4N2O2S/c12-9-6-8(2-1-5-16)3-4-10(9)20(18,19)17-7-11(13,14)15/h3-4,6,17H,5,7,16H2
InChIKeyNQYMVUPQRPOJSN-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.98
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 116529303) has the molecular formula C11H10F4N2O2S and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID116529303
Molecular FormulaC11H10F4N2O2S
Molecular Weight310.27 g/mol
Exact Mass310.04
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(F)c1
InChIInChI=1S/C11H10F4N2O2S/c12-9-6-8(2-1-5-16)3-4-10(9)20(18,19)17-7-11(13,14)15/h3-4,6,17H,5,7,16H2
InChIKeyNQYMVUPQRPOJSN-UHFFFAOYSA-N
XLogP0.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 116529303) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)NCC(F)(F)F)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NQYMVUPQRPOJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O2S/c12-9-6-8(2-1-5-16)3-4-10(9)20(18,19)17-7-11(13,14)15/h3-4,6,17H,5,7,16H2.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 310.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 116529303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).