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

C27H31N3O5S — CID 16533620

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H31N3O5S/c1-16(25(31)29-18-10-12-19(13-11-18)36(28,33)34)35-26(32)24-20-7-5-6-8-22(20)30-23-14-9-17(15-21(23)24)27(2,3)4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,29,31)(H2,28,33,34)
InChIKeyQYGZBAXNNZWMFJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.22
Rot. Bonds5

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

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (PubChem CID 16533620) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
PubChem CID16533620
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
SMILESCC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H31N3O5S/c1-16(25(31)29-18-10-12-19(13-11-18)36(28,33)34)35-26(32)24-20-7-5-6-8-22(20)30-23-14-9-17(15-21(23)24)27(2,3)4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,29,31)(H2,28,33,34)
InChIKeyQYGZBAXNNZWMFJ-UHFFFAOYSA-N
XLogP4.22
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.22
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
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2637654
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 3649083
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 4693829
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7872571
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98409680
[(2S)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41075574
[(2R)-1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 1316810
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 41167109
[(2R)-1-anilino-1-oxopropan-2-yl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627743
[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 25043345
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 51909572

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate (CID 16533620) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is CC(OC(=O)c1c2c(nc3ccccc13)CCC(C(C)(C)C)C2)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
The InChIKey is QYGZBAXNNZWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-16(25(31)29-18-10-12-19(13-11-18)36(28,33)34)35-26(32)24-20-7-5-6-8-22(20)30-23-14-9-17(15-21(23)24)27(2,3)4/h5-8,10-13,16-17H,9,14-15H2,1-4H3,(H,29,31)(H2,28,33,34).
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate has a molecular weight of 509.63 g/mol, XLogP of 4.22, 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-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate is sourced from PubChem (CID 16533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).