[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

C24H26F2N2O5S — CID 46793360

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C24H26F2N2O5S/c25-20-9-8-18(14-21(20)26)34(31,32)28-12-10-17(11-13-28)24(30)33-15-23(29)27-22-7-3-5-16-4-1-2-6-19(16)22/h1-2,4,6,8-9,14,17,22H,3,5,7,10-13,15H2,(H,27,29)
InChIKeyPBUQAFWJKSIWTI-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46793360) has the molecular formula C24H26F2N2O5S and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46793360
Molecular FormulaC24H26F2N2O5S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)NC1CCCc2ccccc21
InChIInChI=1S/C24H26F2N2O5S/c25-20-9-8-18(14-21(20)26)34(31,32)28-12-10-17(11-13-28)24(30)33-15-23(29)27-22-7-3-5-16-4-1-2-6-19(16)22/h1-2,4,6,8-9,14,17,22H,3,5,7,10-13,15H2,(H,27,29)
InChIKeyPBUQAFWJKSIWTI-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 23767525
2-(4-pyrrolidin-1-ylsulfonylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28552190
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28555984
2-(2-methyl-4-piperidin-1-ylsulfonylphenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43873581
1-(4-chlorophenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 3761947
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4171240
1-(3,4-dimethoxyphenyl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 43873029
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55362109
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513668
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544534
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544531
2-(5-pyrrolidin-1-ylsulfonylindol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 20918800

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 46793360) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is PBUQAFWJKSIWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O5S/c25-20-9-8-18(14-21(20)26)34(31,32)28-12-10-17(11-13-28)24(30)33-15-23(29)27-22-7-3-5-16-4-1-2-6-19(16)22/h1-2,4,6,8-9,14,17,22H,3,5,7,10-13,15H2,(H,27,29).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46793360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).