[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

C25H29FN2O5S — CID 16529048

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H29FN2O5S/c1-17(24(29)27-22-11-7-9-18-8-3-4-10-20(18)22)33-25(30)19-12-13-21(26)23(16-19)34(31,32)28-14-5-2-6-15-28/h3-4,8,10,12-13,16-17,22H,2,5-7,9,11,14-15H2,1H3,(H,27,29)
InChIKeyPSWFZWQMMREPAU-UHFFFAOYSA-N
MW488.58 g/mol
LogP3.74
Rot. Bonds6

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 16529048) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID16529048
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C25H29FN2O5S/c1-17(24(29)27-22-11-7-9-18-8-3-4-10-20(18)22)33-25(30)19-12-13-21(26)23(16-19)34(31,32)28-14-5-2-6-15-28/h3-4,8,10,12-13,16-17,22H,2,5-7,9,11,14-15H2,1H3,(H,27,29)
InChIKeyPSWFZWQMMREPAU-UHFFFAOYSA-N
XLogP3.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450774
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 7694523
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504143
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727986
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate (CID 16529048) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PSWFZWQMMREPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-17(24(29)27-22-11-7-9-18-8-3-4-10-20(18)22)33-25(30)19-12-13-21(26)23(16-19)34(31,32)28-14-5-2-6-15-28/h3-4,8,10,12-13,16-17,22H,2,5-7,9,11,14-15H2,1H3,(H,27,29).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 488.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16529048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).