N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide

C14H18N2O3S — CID 115363092

IUPACN-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H18N2O3S/c1-14(2,10-17)9-16-20(18,19)13-5-3-4-11-8-15-7-6-12(11)13/h3-8,16-17H,9-10H2,1-2H3
InChIKeyUSRDLOIJRZMPBA-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.53
Rot. Bonds5

About N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide

N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide (PubChem CID 115363092) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
PubChem CID115363092
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
SMILESCC(C)(CO)CNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H18N2O3S/c1-14(2,10-17)9-16-20(18,19)13-5-3-4-11-8-15-7-6-12(11)13/h3-8,16-17H,9-10H2,1-2H3
InChIKeyUSRDLOIJRZMPBA-UHFFFAOYSA-N
XLogP1.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
Fasudil
CID 3547
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
Fasudil Hydrochloride
CID 163751
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
iso-H 7
CID 1352
5-Isoquinolinesulfonic acid
CID 241599
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
2,3,4-trimethyl-N-(4-pyridinylmethyl)benzenesulfonamide
CID 1080609
HA 1077 dihydrochloride
CID 16219471

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide (CID 115363092) is N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide is CC(C)(CO)CNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide?
The InChIKey is USRDLOIJRZMPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,10-17)9-16-20(18,19)13-5-3-4-11-8-15-7-6-12(11)13/h3-8,16-17H,9-10H2,1-2H3.
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide?
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 115363092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).