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

C19H26N2O3S — CID 21278393

IUPACN-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
SMILESCCCCCCN(CC(=O)CC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H26N2O3S/c1-3-5-6-7-13-21(15-17(22)4-2)25(23,24)19-10-8-9-16-14-20-12-11-18(16)19/h8-12,14H,3-7,13,15H2,1-2H3
InChIKeyRWWCIVYSOGWSTN-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.78
Rot. Bonds10

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

N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide (PubChem CID 21278393) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
PubChem CID21278393
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC NameN-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
SMILESCCCCCCN(CC(=O)CC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C19H26N2O3S/c1-3-5-6-7-13-21(15-17(22)4-2)25(23,24)19-10-8-9-16-14-20-12-11-18(16)19/h8-12,14H,3-7,13,15H2,1-2H3
InChIKeyRWWCIVYSOGWSTN-UHFFFAOYSA-N
XLogP3.78
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide (CID 21278393) is N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide is CCCCCCN(CC(=O)CC)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide?
The InChIKey is RWWCIVYSOGWSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-3-5-6-7-13-21(15-17(22)4-2)25(23,24)19-10-8-9-16-14-20-12-11-18(16)19/h8-12,14H,3-7,13,15H2,1-2H3.
What are the key properties of N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide?
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide has a molecular weight of 362.50 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 21278393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).