3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine

C25H24N2O4S — CID 6625068

IUPAC3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine
SMILESCCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-30-19-12-10-18(11-13-19)27-25-22-16-20(31-4-2)14-15-23(22)26-17-24(25)32(28,29)21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,26,27)
InChIKeyITJJEUIKKOVQTD-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.61
Rot. Bonds8

About 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine

3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine (PubChem CID 6625068) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine
PubChem CID6625068
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine
SMILESCCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)cc1
InChIInChI=1S/C25H24N2O4S/c1-3-30-19-12-10-18(11-13-19)27-25-22-16-20(31-4-2)14-15-23(22)26-17-24(25)32(28,29)21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,26,27)
InChIKeyITJJEUIKKOVQTD-UHFFFAOYSA-N
XLogP5.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine?
The IUPAC name of 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine (CID 6625068) is 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine?
The canonical SMILES for 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine is CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine?
The InChIKey is ITJJEUIKKOVQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-3-30-19-12-10-18(11-13-19)27-25-22-16-20(31-4-2)14-15-23(22)26-17-24(25)32(28,29)21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H,26,27).
What are the key properties of 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine?
3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine has a molecular weight of 448.54 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-ethoxy-N-(4-ethoxyphenyl)quinolin-4-amine is sourced from PubChem (CID 6625068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).