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

C20H21NO4S — CID 55368101

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C20H21NO4S/c1-26(24)16-11-9-15(10-12-16)20(23)25-13-19(22)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,21,22)
InChIKeyTYHCCXHBAJTUFJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.77
Rot. Bonds5

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

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate (PubChem CID 55368101) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
PubChem CID55368101
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate
SMILESCS(=O)c1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1
InChIInChI=1S/C20H21NO4S/c1-26(24)16-11-9-15(10-12-16)20(23)25-13-19(22)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,21,22)
InChIKeyTYHCCXHBAJTUFJ-UHFFFAOYSA-N
XLogP2.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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-aminobenzoate
CID 7780986
[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-propan-2-ylbenzoate
CID 2505318
[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-butoxybenzoate
CID 2585306
[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-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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate (CID 55368101) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate is CS(=O)c1ccc(C(=O)OCC(=O)NC2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate?
The InChIKey is TYHCCXHBAJTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-26(24)16-11-9-15(10-12-16)20(23)25-13-19(22)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate has a molecular weight of 371.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-methylsulfinylbenzoate is sourced from PubChem (CID 55368101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).