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

C23H20N2O3S — CID 7125892

IUPAC3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine
SMILESCCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccccc23)cc1
InChIInChI=1S/C23H20N2O3S/c1-2-28-18-14-12-17(13-15-18)25-23-20-10-6-7-11-21(20)24-16-22(23)29(26,27)19-8-4-3-5-9-19/h3-16H,2H2,1H3,(H,24,25)
InChIKeyBPQPOEFMAWPPAZ-UHFFFAOYSA-N
MW404.49 g/mol
LogP5.21
Rot. Bonds6

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

3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine (PubChem CID 7125892) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine
PubChem CID7125892
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine
SMILESCCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccccc23)cc1
InChIInChI=1S/C23H20N2O3S/c1-2-28-18-14-12-17(13-15-18)25-23-20-10-6-7-11-21(20)24-16-22(23)29(26,27)19-8-4-3-5-9-19/h3-16H,2H2,1H3,(H,24,25)
InChIKeyBPQPOEFMAWPPAZ-UHFFFAOYSA-N
XLogP5.21
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine (CID 7125892) is 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine is CCOc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccccc23)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine?
The InChIKey is BPQPOEFMAWPPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-2-28-18-14-12-17(13-15-18)25-23-20-10-6-7-11-21(20)24-16-22(23)29(26,27)19-8-4-3-5-9-19/h3-16H,2H2,1H3,(H,24,25).
What are the key properties of 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine?
3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine has a molecular weight of 404.49 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-ethoxyphenyl)quinolin-4-amine is sourced from PubChem (CID 7125892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).