[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

C23H23N3O5S — CID 2637654

IUPAC[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-14(22(27)25-15-10-12-16(13-11-15)32(24,29)30)31-23(28)21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3,(H,25,27)(H2,24,29,30)/t14-/m0/s1
InChIKeyDMQCCZZMZHVNDL-AWEZNQCLSA-N
MW453.52 g/mol
LogP2.94
Rot. Bonds5

About [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 2637654) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID2637654
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Name[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESC[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H23N3O5S/c1-14(22(27)25-15-10-12-16(13-11-15)32(24,29)30)31-23(28)21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3,(H,25,27)(H2,24,29,30)/t14-/m0/s1
InChIKeyDMQCCZZMZHVNDL-AWEZNQCLSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 16533573
[(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
[(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-fluoroanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2626969
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789193
[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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate (CID 2637654) is [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is DMQCCZZMZHVNDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-14(22(27)25-15-10-12-16(13-11-15)32(24,29)30)31-23(28)21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2,4,6,8,10-14H,3,5,7,9H2,1H3,(H,25,27)(H2,24,29,30)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate?
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 2637654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).