N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide

C15H20N2O3S — CID 103835307

IUPACN-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H20N2O3S/c1-3-8-15(2,18)11-17-21(19,20)14-6-4-5-12-10-16-9-7-13(12)14/h4-7,9-10,17-18H,3,8,11H2,1-2H3
InChIKeyFPDCXGHCMGLIKT-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.06
Rot. Bonds6

About N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide

N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide (PubChem CID 103835307) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
PubChem CID103835307
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C15H20N2O3S/c1-3-8-15(2,18)11-17-21(19,20)14-6-4-5-12-10-16-9-7-13(12)14/h4-7,9-10,17-18H,3,8,11H2,1-2H3
InChIKeyFPDCXGHCMGLIKT-UHFFFAOYSA-N
XLogP2.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide (CID 103835307) is N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide is CCCC(C)(O)CNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide?
The InChIKey is FPDCXGHCMGLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-8-15(2,18)11-17-21(19,20)14-6-4-5-12-10-16-9-7-13(12)14/h4-7,9-10,17-18H,3,8,11H2,1-2H3.
What are the key properties of N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide?
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide has a molecular weight of 308.40 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 103835307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).