N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide

C16H22N2O3S — CID 84599044

IUPACN-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
SMILESCC(O)CC(C)(C)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C16H22N2O3S/c1-12(19)9-16(2,3)11-18-22(20,21)15-6-4-5-13-10-17-8-7-14(13)15/h4-8,10,12,18-19H,9,11H2,1-3H3
InChIKeyRCVDELIXPJDSHG-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.31
Rot. Bonds6

About N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide

N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide (PubChem CID 84599044) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
PubChem CID84599044
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
SMILESCC(O)CC(C)(C)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C16H22N2O3S/c1-12(19)9-16(2,3)11-18-22(20,21)15-6-4-5-13-10-17-8-7-14(13)15/h4-8,10,12,18-19H,9,11H2,1-3H3
InChIKeyRCVDELIXPJDSHG-UHFFFAOYSA-N
XLogP2.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
N-(3-cyanopropyl)isoquinoline-5-sulfonamide
CID 55102562
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide (CID 84599044) is N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide is CC(O)CC(C)(C)CNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide?
The InChIKey is RCVDELIXPJDSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-12(19)9-16(2,3)11-18-22(20,21)15-6-4-5-13-10-17-8-7-14(13)15/h4-8,10,12,18-19H,9,11H2,1-3H3.
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide?
N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 84599044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).