N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide

C19H29N3O2S — CID 14326788

IUPACN-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCN(CCCCN)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H29N3O2S/c1-2-3-4-6-14-22(15-7-5-12-20)25(23,24)19-10-8-9-17-16-21-13-11-18(17)19/h8-11,13,16H,2-7,12,14-15,20H2,1H3
InChIKeyUXBQTLKYDDXRSM-UHFFFAOYSA-N
MW363.53 g/mol
LogP3.54
Rot. Bonds11

About N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide

N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide (PubChem CID 14326788) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
PubChem CID14326788
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC NameN-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCN(CCCCN)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H29N3O2S/c1-2-3-4-6-14-22(15-7-5-12-20)25(23,24)19-10-8-9-17-16-21-13-11-18(17)19/h8-11,13,16H,2-7,12,14-15,20H2,1H3
InChIKeyUXBQTLKYDDXRSM-UHFFFAOYSA-N
XLogP3.54
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
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-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
CID 70054324
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
CID 14326799
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942
N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-(4-aminobutyl)-N-[2-[3-(4-chlorophenyl)prop-2-enylamino]ethyl]isoquinoline-5-sulfonamide
CID 67862169
N-(2-aminoethyl)-N-(2-thiophen-3-ylethyl)isoquinoline-5-sulfonamide
CID 71376957

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide (CID 14326788) is N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide is CCCCCCN(CCCCN)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide?
The InChIKey is UXBQTLKYDDXRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-2-3-4-6-14-22(15-7-5-12-20)25(23,24)19-10-8-9-17-16-21-13-11-18(17)19/h8-11,13,16H,2-7,12,14-15,20H2,1H3.
What are the key properties of N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide?
N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide has a molecular weight of 363.53 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide is sourced from PubChem (CID 14326788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).