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

C21H25N3O2S2 — CID 71376942

IUPACN-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
SMILESNCCCCN(CCSc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H25N3O2S2/c22-12-4-5-14-24(15-16-27-19-8-2-1-3-9-19)28(25,26)21-10-6-7-18-17-23-13-11-20(18)21/h1-3,6-11,13,17H,4-5,12,14-16,22H2
InChIKeyWTXDANCEHYIXBB-UHFFFAOYSA-N
MW415.58 g/mol
LogP3.76
Rot. Bonds10

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

N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide (PubChem CID 71376942) has the molecular formula C21H25N3O2S2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
PubChem CID71376942
Molecular FormulaC21H25N3O2S2
Molecular Weight415.58 g/mol
Exact Mass415.14
IUPAC NameN-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
SMILESNCCCCN(CCSc1ccccc1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C21H25N3O2S2/c22-12-4-5-14-24(15-16-27-19-8-2-1-3-9-19)28(25,26)21-10-6-7-18-17-23-13-11-20(18)21/h1-3,6-11,13,17H,4-5,12,14-16,22H2
InChIKeyWTXDANCEHYIXBB-UHFFFAOYSA-N
XLogP3.76
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
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-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
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
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432
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-phenylsulfanylethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide (CID 71376942) is N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide is NCCCCN(CCSc1ccccc1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide?
The InChIKey is WTXDANCEHYIXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S2/c22-12-4-5-14-24(15-16-27-19-8-2-1-3-9-19)28(25,26)21-10-6-7-18-17-23-13-11-20(18)21/h1-3,6-11,13,17H,4-5,12,14-16,22H2.
What are the key properties of N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide?
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide has a molecular weight of 415.58 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 71376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).