[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C22H21N3O5S — CID 16533573

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-13(21(26)24-14-9-11-15(12-10-14)31(23,28)29)30-22(27)20-16-5-2-3-7-18(16)25-19-8-4-6-17(19)20/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyPQHXUPPMCXPBIH-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.55
Rot. Bonds5

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 16533573) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID16533573
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H21N3O5S/c1-13(21(26)24-14-9-11-15(12-10-14)31(23,28)29)30-22(27)20-16-5-2-3-7-18(16)25-19-8-4-6-17(19)20/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,24,26)(H2,23,28,29)
InChIKeyPQHXUPPMCXPBIH-UHFFFAOYSA-N
XLogP2.55
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2637654
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[(2R)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 1316810
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 16533620
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409680
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 15945341
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 92535450
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4875065
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764255
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 40764253
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 16533573) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is PQHXUPPMCXPBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-13(21(26)24-14-9-11-15(12-10-14)31(23,28)29)30-22(27)20-16-5-2-3-7-18(16)25-19-8-4-6-17(19)20/h2-3,5,7,9-13H,4,6,8H2,1H3,(H,24,26)(H2,23,28,29).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 16533573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).