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

C19H19ClN4O4S — CID 2924729

IUPAC4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O4S/c1-2-23(29(27,28)15-7-5-14(20)6-8-15)13-12-21-17-9-10-18(24(25)26)16-4-3-11-22-19(16)17/h3-11,21H,2,12-13H2,1H3
InChIKeyBHINKXRDEGYZGR-UHFFFAOYSA-N
MW434.91 g/mol
LogP3.92
Rot. Bonds8

About 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide

4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide (PubChem CID 2924729) has the molecular formula C19H19ClN4O4S and a molecular weight of 434.91 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
PubChem CID2924729
Molecular FormulaC19H19ClN4O4S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide
SMILESCCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN4O4S/c1-2-23(29(27,28)15-7-5-14(20)6-8-15)13-12-21-17-9-10-18(24(25)26)16-4-3-11-22-19(16)17/h3-11,21H,2,12-13H2,1H3
InChIKeyBHINKXRDEGYZGR-UHFFFAOYSA-N
XLogP3.92
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 53.92
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 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide (CID 2924729) is 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide is CCN(CCNc1ccc([N+](=O)[O-])c2cccnc12)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is BHINKXRDEGYZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4S/c1-2-23(29(27,28)15-7-5-14(20)6-8-15)13-12-21-17-9-10-18(24(25)26)16-4-3-11-22-19(16)17/h3-11,21H,2,12-13H2,1H3.
What are the key properties of 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide?
4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 434.91 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-[2-[(5-nitroquinolin-8-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2924729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).