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

C23H33N3O5S — CID 46648957

IUPAC[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CC1
InChIInChI=1S/C23H33N3O5S/c1-17(22(27)24-19-9-10-19)31-23(28)18-8-11-20(25-12-4-2-5-13-25)21(16-18)32(29,30)26-14-6-3-7-15-26/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3,(H,24,27)
InChIKeyACCLXDIRRGFQLK-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.68
Rot. Bonds7

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

[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 46648957) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID46648957
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC Name[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CC1
InChIInChI=1S/C23H33N3O5S/c1-17(22(27)24-19-9-10-19)31-23(28)18-8-11-20(25-12-4-2-5-13-25)21(16-18)32(29,30)26-14-6-3-7-15-26/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3,(H,24,27)
InChIKeyACCLXDIRRGFQLK-UHFFFAOYSA-N
XLogP2.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate with MolForge

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 46649142
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate
CID 42923595
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 42899177
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 3959551
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
N-cyclopropyl-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 27005624
[(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
N-cyclopentyl-4-pyrrolidin-1-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46349079
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate (CID 46648957) is [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(N2CCCCC2)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ACCLXDIRRGFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-17(22(27)24-19-9-10-19)31-23(28)18-8-11-20(25-12-4-2-5-13-25)21(16-18)32(29,30)26-14-6-3-7-15-26/h8,11,16-17,19H,2-7,9-10,12-15H2,1H3,(H,24,27).
What are the key properties of [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate?
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 463.60 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 46648957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).