[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

C27H34N2O5S — CID 55417675

IUPAC[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N2O5S/c1-21(26(30)28-17-13-23(14-18-28)19-22-9-4-2-5-10-22)34-27(31)24-11-8-12-25(20-24)35(32,33)29-15-6-3-7-16-29/h2,4-5,8-12,20-21,23H,3,6-7,13-19H2,1H3
InChIKeyQKSURJCNZGCMEH-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.89
Rot. Bonds7

About [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 55417675) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID55417675
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Name[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H34N2O5S/c1-21(26(30)28-17-13-23(14-18-28)19-22-9-4-2-5-10-22)34-27(31)24-11-8-12-25(20-24)35(32,33)29-15-6-3-7-16-29/h2,4-5,8-12,20-21,23H,3,6-7,13-19H2,1H3
InChIKeyQKSURJCNZGCMEH-UHFFFAOYSA-N
XLogP3.89
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981244
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981246
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545071
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971999
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 41477040
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate (CID 55417675) is [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is QKSURJCNZGCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-21(26(30)28-17-13-23(14-18-28)19-22-9-4-2-5-10-22)34-27(31)24-11-8-12-25(20-24)35(32,33)29-15-6-3-7-16-29/h2,4-5,8-12,20-21,23H,3,6-7,13-19H2,1H3.
What are the key properties of [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate?
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 498.65 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55417675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).