N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide

C25H38N2O3S — CID 21278414

IUPACN-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
SMILESCCCCCCCCC(=O)CN(CCCCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H38N2O3S/c1-3-5-7-9-10-11-15-23(28)21-27(19-12-8-6-4-2)31(29,30)25-16-13-14-22-20-26-18-17-24(22)25/h13-14,16-18,20H,3-12,15,19,21H2,1-2H3
InChIKeyZVSRTHIBZQXWQU-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.13
Rot. Bonds16

About N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide

N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide (PubChem CID 21278414) has the molecular formula C25H38N2O3S and a molecular weight of 446.66 g/mol. Its IUPAC name is N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
PubChem CID21278414
Molecular FormulaC25H38N2O3S
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC NameN-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
SMILESCCCCCCCCC(=O)CN(CCCCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H38N2O3S/c1-3-5-7-9-10-11-15-23(28)21-27(19-12-8-6-4-2)31(29,30)25-16-13-14-22-20-26-18-17-24(22)25/h13-14,16-18,20H,3-12,15,19,21H2,1-2H3
InChIKeyZVSRTHIBZQXWQU-UHFFFAOYSA-N
XLogP6.13
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.13
H-Bond Donors ≤ 50
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-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
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-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
CID 14326799
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
ethyl 3-[benzyl(isoquinolin-5-ylsulfonyl)amino]propanoate
CID 3839401
2-[naphthalen-1-ylsulfonyl(propyl)amino]acetic acid
CID 114533570
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
2-[hexyl(naphthalen-1-ylsulfonyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 42769352
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide (CID 21278414) is N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide is CCCCCCCCC(=O)CN(CCCCCC)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide?
The InChIKey is ZVSRTHIBZQXWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3S/c1-3-5-7-9-10-11-15-23(28)21-27(19-12-8-6-4-2)31(29,30)25-16-13-14-22-20-26-18-17-24(22)25/h13-14,16-18,20H,3-12,15,19,21H2,1-2H3.
What are the key properties of N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide?
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide has a molecular weight of 446.66 g/mol, XLogP of 6.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 21278414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).