N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C15H24N2O3S — CID 61448473

IUPACN-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-2-3-9-16(11-12-18)21(19,20)17-10-8-14-6-4-5-7-15(14)13-17/h4-7,18H,2-3,8-13H2,1H3
InChIKeyLWMHBWKKRTVMBG-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.38
Rot. Bonds7

About N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 61448473) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID61448473
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCCCN(CCO)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-2-3-9-16(11-12-18)21(19,20)17-10-8-14-6-4-5-7-15(14)13-17/h4-7,18H,2-3,8-13H2,1H3
InChIKeyLWMHBWKKRTVMBG-UHFFFAOYSA-N
XLogP1.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 61448473) is N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CCCCN(CCO)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is LWMHBWKKRTVMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-2-3-9-16(11-12-18)21(19,20)17-10-8-14-6-4-5-7-15(14)13-17/h4-7,18H,2-3,8-13H2,1H3.
What are the key properties of N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 312.44 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 61448473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).