N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide

C21H22N4O3S — CID 652032

IUPACN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H22N4O3S/c1-2-28-18-9-10-20-16(14-18)13-17(15-22)21(25-20)23-11-6-12-24-29(26,27)19-7-4-3-5-8-19/h3-5,7-10,13-14,24H,2,6,11-12H2,1H3,(H,23,25)
InChIKeyXHBJLYFYSWDNQK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds9

About N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide

N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide (PubChem CID 652032) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide
PubChem CID652032
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide
SMILESCCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1
InChIInChI=1S/C21H22N4O3S/c1-2-28-18-9-10-20-16(14-18)13-17(15-22)21(25-20)23-11-6-12-24-29(26,27)19-7-4-3-5-8-19/h3-5,7-10,13-14,24H,2,6,11-12H2,1H3,(H,23,25)
InChIKeyXHBJLYFYSWDNQK-UHFFFAOYSA-N
XLogP3.29
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide?
The IUPAC name of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide (CID 652032) is N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide is CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1.
What is the InChIKey of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide?
The InChIKey is XHBJLYFYSWDNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-28-18-9-10-20-16(14-18)13-17(15-22)21(25-20)23-11-6-12-24-29(26,27)19-7-4-3-5-8-19/h3-5,7-10,13-14,24H,2,6,11-12H2,1H3,(H,23,25).
What are the key properties of N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide?
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide has a molecular weight of 410.50 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]benzenesulfonamide is sourced from PubChem (CID 652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).