N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide

C22H25N3O2S — CID 21092408

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12
InChIInChI=1S/C22H25N3O2S/c26-28(27,21-11-5-9-19-10-6-13-23-22(19)21)24-14-3-4-15-25-16-12-18-7-1-2-8-20(18)17-25/h1-2,5-11,13,24H,3-4,12,14-17H2
InChIKeyZYPBXZBFNWMVPU-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.35
Rot. Bonds7

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide (PubChem CID 21092408) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
PubChem CID21092408
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide
SMILESO=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12
InChIInChI=1S/C22H25N3O2S/c26-28(27,21-11-5-9-19-10-6-13-23-22(19)21)24-14-3-4-15-25-16-12-18-7-1-2-8-20(18)17-25/h1-2,5-11,13,24H,3-4,12,14-17H2
InChIKeyZYPBXZBFNWMVPU-UHFFFAOYSA-N
XLogP3.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide (CID 21092408) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide is O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
The InChIKey is ZYPBXZBFNWMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-28(27,21-11-5-9-19-10-6-13-23-22(19)21)24-14-3-4-15-25-16-12-18-7-1-2-8-20(18)17-25/h1-2,5-11,13,24H,3-4,12,14-17H2.
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide has a molecular weight of 395.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]quinoline-8-sulfonamide is sourced from PubChem (CID 21092408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).