N-(3-hydroxybutyl)isoquinoline-5-sulfonamide

C13H16N2O3S — CID 64910604

IUPACN-(3-hydroxybutyl)isoquinoline-5-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H16N2O3S/c1-10(16)5-8-15-19(17,18)13-4-2-3-11-9-14-7-6-12(11)13/h2-4,6-7,9-10,15-16H,5,8H2,1H3
InChIKeyHTJYXCGRPLYOKT-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.28
Rot. Bonds5

About N-(3-hydroxybutyl)isoquinoline-5-sulfonamide

N-(3-hydroxybutyl)isoquinoline-5-sulfonamide (PubChem CID 64910604) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(3-hydroxybutyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)isoquinoline-5-sulfonamide
PubChem CID64910604
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(3-hydroxybutyl)isoquinoline-5-sulfonamide
SMILESCC(O)CCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H16N2O3S/c1-10(16)5-8-15-19(17,18)13-4-2-3-11-9-14-7-6-12(11)13/h2-4,6-7,9-10,15-16H,5,8H2,1H3
InChIKeyHTJYXCGRPLYOKT-UHFFFAOYSA-N
XLogP1.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
CID 84599044
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-(3-methylbutyl)naphthalene-1-sulfonamide
CID 115684014

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(3-hydroxybutyl)isoquinoline-5-sulfonamide (CID 64910604) is N-(3-hydroxybutyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-hydroxybutyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-hydroxybutyl)isoquinoline-5-sulfonamide is CC(O)CCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(3-hydroxybutyl)isoquinoline-5-sulfonamide?
The InChIKey is HTJYXCGRPLYOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-10(16)5-8-15-19(17,18)13-4-2-3-11-9-14-7-6-12(11)13/h2-4,6-7,9-10,15-16H,5,8H2,1H3.
What are the key properties of N-(3-hydroxybutyl)isoquinoline-5-sulfonamide?
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide has a molecular weight of 280.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 64910604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).