N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide

C21H33N3O2S — CID 14326799

IUPACN-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCN(C(CN)CCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H33N3O2S/c1-3-5-7-8-15-24(19(16-22)11-6-4-2)27(25,26)21-12-9-10-18-17-23-14-13-20(18)21/h9-10,12-14,17,19H,3-8,11,15-16,22H2,1-2H3
InChIKeyZWFJDHFTNASZAE-UHFFFAOYSA-N
MW391.58 g/mol
LogP4.32
Rot. Bonds12

About N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide

N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide (PubChem CID 14326799) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
PubChem CID14326799
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCN(C(CN)CCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H33N3O2S/c1-3-5-7-8-15-24(19(16-22)11-6-4-2)27(25,26)21-12-9-10-18-17-23-14-13-20(18)21/h9-10,12-14,17,19H,3-8,11,15-16,22H2,1-2H3
InChIKeyZWFJDHFTNASZAE-UHFFFAOYSA-N
XLogP4.32
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 54.32
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-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-(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-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
1-chloropentyl isoquinoline-5-sulfonate
CID 174951174
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide?
The IUPAC name of N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide (CID 14326799) is N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide is CCCCCCN(C(CN)CCCC)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide?
The InChIKey is ZWFJDHFTNASZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-3-5-7-8-15-24(19(16-22)11-6-4-2)27(25,26)21-12-9-10-18-17-23-14-13-20(18)21/h9-10,12-14,17,19H,3-8,11,15-16,22H2,1-2H3.
What are the key properties of N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide?
N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide has a molecular weight of 391.58 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide is sourced from PubChem (CID 14326799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).