6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine

C17H15N3O4S — CID 19426753

IUPAC6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine
SMILESCCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-2-11-6-3-4-8-14(11)25(23,24)15-10-13(18)16-12(7-5-9-19-16)17(15)20(21)22/h3-10H,2,18H2,1H3
InChIKeyJGHBVFFMWQTJMM-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.12
Rot. Bonds4

About 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine

6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine (PubChem CID 19426753) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine.

Molecular Properties

Compound Name6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine
PubChem CID19426753
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine
SMILESCCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-2-11-6-3-4-8-14(11)25(23,24)15-10-13(18)16-12(7-5-9-19-16)17(15)20(21)22/h3-10H,2,18H2,1H3
InChIKeyJGHBVFFMWQTJMM-UHFFFAOYSA-N
XLogP3.12
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The IUPAC name of 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine (CID 19426753) is 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine.
What is the SMILES notation for 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The canonical SMILES for 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine is CCc1ccccc1S(=O)(=O)c1cc(N)c2ncccc2c1[N+](=O)[O-].
What is the InChIKey of 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine?
The InChIKey is JGHBVFFMWQTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-2-11-6-3-4-8-14(11)25(23,24)15-10-13(18)16-12(7-5-9-19-16)17(15)20(21)22/h3-10H,2,18H2,1H3.
What are the key properties of 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine?
6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine has a molecular weight of 357.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylphenyl)sulfonyl-5-nitroquinolin-8-amine is sourced from PubChem (CID 19426753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).