[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate

C21H21F2NO3S — CID 18206170

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SC(F)F)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H21F2NO3S/c1-13(27-20(26)16-10-4-5-12-18(16)28-21(22)23)19(25)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12-13,17,21H,6,8,11H2,1H3,(H,24,25)
InChIKeyUYNRBXLERFHISZ-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.74
Rot. Bonds6

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate (PubChem CID 18206170) has the molecular formula C21H21F2NO3S and a molecular weight of 405.47 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
PubChem CID18206170
Molecular FormulaC21H21F2NO3S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SC(F)F)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C21H21F2NO3S/c1-13(27-20(26)16-10-4-5-12-18(16)28-21(22)23)19(25)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12-13,17,21H,6,8,11H2,1H3,(H,24,25)
InChIKeyUYNRBXLERFHISZ-UHFFFAOYSA-N
XLogP4.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7416253
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765372
[(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
[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
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697
[(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

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate (CID 18206170) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate is CC(OC(=O)c1ccccc1SC(F)F)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is UYNRBXLERFHISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S/c1-13(27-20(26)16-10-4-5-12-18(16)28-21(22)23)19(25)24-17-11-6-8-14-7-2-3-9-15(14)17/h2-5,7,9-10,12-13,17,21H,6,8,11H2,1H3,(H,24,25).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 405.47 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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] 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 18206170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).