[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate

C20H19F2NO5S — CID 4799774

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO5S/c21-20(22)29(26,27)15-10-8-14(9-11-15)19(25)28-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17,20H,3,5,7,12H2,(H,23,24)
InChIKeyMDSFCFLKPIFVGO-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.03
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 4799774) has the molecular formula C20H19F2NO5S and a molecular weight of 423.44 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID4799774
Molecular FormulaC20H19F2NO5S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC1CCCc2ccccc21
InChIInChI=1S/C20H19F2NO5S/c21-20(22)29(26,27)15-10-8-14(9-11-15)19(25)28-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17,20H,3,5,7,12H2,(H,23,24)
InChIKeyMDSFCFLKPIFVGO-UHFFFAOYSA-N
XLogP3.03
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(2-methylpropoxy)benzoate
CID 7210652
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 18276080
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
CID 55368101
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
CID 55386101
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744213
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2462767

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 4799774) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is MDSFCFLKPIFVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5S/c21-20(22)29(26,27)15-10-8-14(9-11-15)19(25)28-12-18(24)23-17-7-3-5-13-4-1-2-6-16(13)17/h1-2,4,6,8-11,17,20H,3,5,7,12H2,(H,23,24).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 423.44 g/mol, XLogP of 3.03, 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] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 4799774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).