N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide

C21H32N2O3S — CID 21278295

IUPACN-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
SMILESCCCCCCN(C(CO)CCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H32N2O3S/c1-3-5-7-8-15-23(19(17-24)11-6-4-2)27(25,26)21-12-9-10-18-16-22-14-13-20(18)21/h9-10,12-14,16,19,24H,3-8,11,15,17H2,1-2H3
InChIKeyCMZGCDBWYTZSGA-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.36
Rot. Bonds12

About N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide

N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide (PubChem CID 21278295) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
PubChem CID21278295
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC NameN-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
SMILESCCCCCCN(C(CO)CCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H32N2O3S/c1-3-5-7-8-15-23(19(17-24)11-6-4-2)27(25,26)21-12-9-10-18-16-22-14-13-20(18)21/h9-10,12-14,16,19,24H,3-8,11,15,17H2,1-2H3
InChIKeyCMZGCDBWYTZSGA-UHFFFAOYSA-N
XLogP4.36
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
CID 14326799
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
1-chloropentyl isoquinoline-5-sulfonate
CID 174951174
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-[2-hydroxy-1-(2-methoxyphenyl)ethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006042
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006046
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide?
The IUPAC name of N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide (CID 21278295) is N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide is CCCCCCN(C(CO)CCCC)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide?
The InChIKey is CMZGCDBWYTZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-3-5-7-8-15-23(19(17-24)11-6-4-2)27(25,26)21-12-9-10-18-16-22-14-13-20(18)21/h9-10,12-14,16,19,24H,3-8,11,15,17H2,1-2H3.
What are the key properties of N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide?
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide has a molecular weight of 392.57 g/mol, XLogP of 4.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 21278295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).