N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide

C20H29N3O2S — CID 71376939

IUPACN-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
SMILESNCCCCN(CCC1CCCC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C20H29N3O2S/c21-12-3-4-14-23(15-11-17-6-1-2-7-17)26(24,25)20-9-5-8-18-16-22-13-10-19(18)20/h5,8-10,13,16-17H,1-4,6-7,11-12,14-15,21H2
InChIKeyYHBDQBINZIJQON-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.54
Rot. Bonds9

About N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide

N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide (PubChem CID 71376939) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
PubChem CID71376939
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC NameN-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
SMILESNCCCCN(CCC1CCCC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C20H29N3O2S/c21-12-3-4-14-23(15-11-17-6-1-2-7-17)26(24,25)20-9-5-8-18-16-22-13-10-19(18)20/h5,8-10,13,16-17H,1-4,6-7,11-12,14-15,21H2
InChIKeyYHBDQBINZIJQON-UHFFFAOYSA-N
XLogP3.54
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.54
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-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942
N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432
N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
CID 67862169
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
CID 71376957
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide (CID 71376939) is N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide is NCCCCN(CCC1CCCC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide?
The InChIKey is YHBDQBINZIJQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c21-12-3-4-14-23(15-11-17-6-1-2-7-17)26(24,25)20-9-5-8-18-16-22-13-10-19(18)20/h5,8-10,13,16-17H,1-4,6-7,11-12,14-15,21H2.
What are the key properties of N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide?
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide has a molecular weight of 375.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 71376939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).