N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide

C18H18FN3O4S2 — CID 121384734

IUPACN-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide
SMILESO=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCCC(O)C4)s3)cc12
InChIInChI=1S/C18H18FN3O4S2/c19-14-8-11-5-6-20-18(24)13(11)9-15(14)21-28(25,26)17-4-3-16(27-17)22-7-1-2-12(23)10-22/h3-6,8-9,12,21,23H,1-2,7,10H2,(H,20,24)
InChIKeyVUWDOEHVLVUCCY-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.49
Rot. Bonds4

About N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide

N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide (PubChem CID 121384734) has the molecular formula C18H18FN3O4S2 and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide
PubChem CID121384734
Molecular FormulaC18H18FN3O4S2
Molecular Weight423.49 g/mol
Exact Mass423.07
IUPAC NameN-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide
SMILESO=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCCC(O)C4)s3)cc12
InChIInChI=1S/C18H18FN3O4S2/c19-14-8-11-5-6-20-18(24)13(11)9-15(14)21-28(25,26)17-4-3-16(27-17)22-7-1-2-12(23)10-22/h3-6,8-9,12,21,23H,1-2,7,10H2,(H,20,24)
InChIKeyVUWDOEHVLVUCCY-UHFFFAOYSA-N
XLogP2.49
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide 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-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide (CID 121384734) is N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide is O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCCC(O)C4)s3)cc12.
What is the InChIKey of N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide?
The InChIKey is VUWDOEHVLVUCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S2/c19-14-8-11-5-6-20-18(24)13(11)9-15(14)21-28(25,26)17-4-3-16(27-17)22-7-1-2-12(23)10-22/h3-6,8-9,12,21,23H,1-2,7,10H2,(H,20,24).
What are the key properties of N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide?
N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1-oxo-2H-isoquinolin-7-yl)-5-(3-hydroxypiperidin-1-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 121384734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).