N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide

C19H20N4O4S — CID 2920050

IUPACN-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N4O4S/c1-2-22(28(26,27)15-7-4-3-5-8-15)14-13-20-17-10-11-18(23(24)25)16-9-6-12-21-19(16)17/h3-12,20H,2,13-14H2,1H3
InChIKeyWAGUZILONSGUTI-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.27
Rot. Bonds8

About N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide

N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide (PubChem CID 2920050) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
PubChem CID2920050
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N4O4S/c1-2-22(28(26,27)15-7-4-3-5-8-15)14-13-20-17-10-11-18(23(24)25)16-9-6-12-21-19(16)17/h3-12,20H,2,13-14H2,1H3
InChIKeyWAGUZILONSGUTI-UHFFFAOYSA-N
XLogP3.27
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide (CID 2920050) is N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide is CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is WAGUZILONSGUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-2-22(28(26,27)15-7-4-3-5-8-15)14-13-20-17-10-11-18(23(24)25)16-9-6-12-21-19(16)17/h3-12,20H,2,13-14H2,1H3.
What are the key properties of N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2920050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).