N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide

C23H26N2O2S — CID 11610908

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-12-11-19-7-1-3-9-21(19)17-23)24-14-5-6-15-25-16-13-20-8-2-4-10-22(20)18-25/h1-4,7-12,17,24H,5-6,13-16,18H2
InChIKeyXIGCTPFHYULDCT-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.96
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide (PubChem CID 11610908) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide
PubChem CID11610908
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C23H26N2O2S/c26-28(27,23-12-11-19-7-1-3-9-21(19)17-23)24-14-5-6-15-25-16-13-20-8-2-4-10-22(20)18-25/h1-4,7-12,17,24H,5-6,13-16,18H2
InChIKeyXIGCTPFHYULDCT-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide (CID 11610908) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide?
The InChIKey is XIGCTPFHYULDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c26-28(27,23-12-11-19-7-1-3-9-21(19)17-23)24-14-5-6-15-25-16-13-20-8-2-4-10-22(20)18-25/h1-4,7-12,17,24H,5-6,13-16,18H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide has a molecular weight of 394.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 11610908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).