[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C23H23N3O5S — CID 4592055

IUPAC[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1
InChIInChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
InChIKeyCZNAHALNBRNZRG-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.95
Rot. Bonds5

About [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 4592055) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID4592055
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESNS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1
InChIInChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30)
InChIKeyCZNAHALNBRNZRG-UHFFFAOYSA-N
XLogP2.95
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 4592055) is [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1.
What is the InChIKey of [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is CZNAHALNBRNZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c24-32(29,30)16-12-10-15(11-13-16)25-21(27)14-31-23(28)22-17-6-2-1-3-8-19(17)26-20-9-5-4-7-18(20)22/h4-5,7,9-13H,1-3,6,8,14H2,(H,25,27)(H2,24,29,30).
What are the key properties of [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-sulfamoylanilino)ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 4592055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).