3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide

C15H15FN2O2S — CID 63900721

IUPAC3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)c1cccc(F)c1
InChIInChI=1S/C15H15FN2O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-11-6-7-17-10-12(11)8-14/h1-5,8-9,17-18H,6-7,10H2
InChIKeyCISAGTPZYLJURO-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.27
Rot. Bonds3

About 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide

3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (PubChem CID 63900721) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
PubChem CID63900721
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CNCC2)c1cccc(F)c1
InChIInChI=1S/C15H15FN2O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-11-6-7-17-10-12(11)8-14/h1-5,8-9,17-18H,6-7,10H2
InChIKeyCISAGTPZYLJURO-UHFFFAOYSA-N
XLogP2.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide (CID 63900721) is 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)CNCC2)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
The InChIKey is CISAGTPZYLJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c16-13-2-1-3-15(9-13)21(19,20)18-14-5-4-11-6-7-17-10-12(11)8-14/h1-5,8-9,17-18H,6-7,10H2.
What are the key properties of 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide?
3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide has a molecular weight of 306.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide is sourced from PubChem (CID 63900721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).