[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C24H27N3O6S — CID 43015711

IUPAC[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O6S/c1-18(33-24(30)19-7-5-8-20(17-19)27-12-6-11-22(27)28)23(29)25-13-15-26(16-14-25)34(31,32)21-9-3-2-4-10-21/h2-5,7-10,17-18H,6,11-16H2,1H3
InChIKeyCQBSVGLULMSAEI-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.89
Rot. Bonds6

About [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 43015711) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID43015711
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C24H27N3O6S/c1-18(33-24(30)19-7-5-8-20(17-19)27-12-6-11-22(27)28)23(29)25-13-15-26(16-14-25)34(31,32)21-9-3-2-4-10-21/h2-5,7-10,17-18H,6,11-16H2,1H3
InChIKeyCQBSVGLULMSAEI-UHFFFAOYSA-N
XLogP1.89
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729105
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729093
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46627474
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55417675
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 24500963
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526

Frequently Asked Questions

What is the IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 43015711) is [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1cccc(N2CCCC2=O)c1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is CQBSVGLULMSAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-18(33-24(30)19-7-5-8-20(17-19)27-12-6-11-22(27)28)23(29)25-13-15-26(16-14-25)34(31,32)21-9-3-2-4-10-21/h2-5,7-10,17-18H,6,11-16H2,1H3.
What are the key properties of [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 485.56 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 43015711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).