1-chloropentyl isoquinoline-5-sulfonate

C14H16ClNO3S — CID 174951174

IUPAC1-chloropentyl isoquinoline-5-sulfonate
SMILESCCCCC(Cl)OS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H16ClNO3S/c1-2-3-7-14(15)19-20(17,18)13-6-4-5-11-10-16-9-8-12(11)13/h4-6,8-10,14H,2-3,7H2,1H3
InChIKeyGASUULOCIMPEQH-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.70
Rot. Bonds6

About 1-chloropentyl isoquinoline-5-sulfonate

1-chloropentyl isoquinoline-5-sulfonate (PubChem CID 174951174) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-chloropentyl isoquinoline-5-sulfonate.

Molecular Properties

Compound Name1-chloropentyl isoquinoline-5-sulfonate
PubChem CID174951174
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC Name1-chloropentyl isoquinoline-5-sulfonate
SMILESCCCCC(Cl)OS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H16ClNO3S/c1-2-3-7-14(15)19-20(17,18)13-6-4-5-11-10-16-9-8-12(11)13/h4-6,8-10,14H,2-3,7H2,1H3
InChIKeyGASUULOCIMPEQH-UHFFFAOYSA-N
XLogP3.70
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-(3-chloro-4-methoxybutyl)isoquinoline-5-sulfonamide
CID 106245479
N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
CID 14326799
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
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-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802

Frequently Asked Questions

What is the IUPAC name of 1-chloropentyl isoquinoline-5-sulfonate?
The IUPAC name of 1-chloropentyl isoquinoline-5-sulfonate (CID 174951174) is 1-chloropentyl isoquinoline-5-sulfonate.
What is the SMILES notation for 1-chloropentyl isoquinoline-5-sulfonate?
The canonical SMILES for 1-chloropentyl isoquinoline-5-sulfonate is CCCCC(Cl)OS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 1-chloropentyl isoquinoline-5-sulfonate?
The InChIKey is GASUULOCIMPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-2-3-7-14(15)19-20(17,18)13-6-4-5-11-10-16-9-8-12(11)13/h4-6,8-10,14H,2-3,7H2,1H3.
What are the key properties of 1-chloropentyl isoquinoline-5-sulfonate?
1-chloropentyl isoquinoline-5-sulfonate has a molecular weight of 313.81 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl isoquinoline-5-sulfonate is sourced from PubChem (CID 174951174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).