[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C22H24ClN3O6S — CID 43014908

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)Nc3ccccc3Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O6S/c1-15(21(28)24-20-9-4-3-8-19(20)23)32-22(29)17-6-5-7-18(14-17)33(30,31)26-12-10-25(11-13-26)16(2)27/h3-9,14-15H,10-13H2,1-2H3,(H,24,28)
InChIKeyFJTNPOCFNJEDHW-UHFFFAOYSA-N
MW493.97 g/mol
LogP2.38
Rot. Bonds6

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 43014908) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID43014908
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)Nc3ccccc3Cl)c2)CC1
InChIInChI=1S/C22H24ClN3O6S/c1-15(21(28)24-20-9-4-3-8-19(20)23)32-22(29)17-6-5-7-18(14-17)33(30,31)26-12-10-25(11-13-26)16(2)27/h3-9,14-15H,10-13H2,1-2H3,(H,24,28)
InChIKeyFJTNPOCFNJEDHW-UHFFFAOYSA-N
XLogP2.38
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
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[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 43014910
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
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[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
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[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
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[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 43014908) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)Nc3ccccc3Cl)c2)CC1.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is FJTNPOCFNJEDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c1-15(21(28)24-20-9-4-3-8-19(20)23)32-22(29)17-6-5-7-18(14-17)33(30,31)26-12-10-25(11-13-26)16(2)27/h3-9,14-15H,10-13H2,1-2H3,(H,24,28).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 493.97 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 43014908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).