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

C21H23NO5S — CID 46825843

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C21H23NO5S/c1-28(25,26)14-15-6-4-9-17(12-15)21(24)27-13-20(23)22-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,22,23)
InChIKeyKRBVUMRWWMVRBN-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.58
Rot. Bonds6

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

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 46825843) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID46825843
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1
InChIInChI=1S/C21H23NO5S/c1-28(25,26)14-15-6-4-9-17(12-15)21(24)27-13-20(23)22-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,22,23)
InChIKeyKRBVUMRWWMVRBN-UHFFFAOYSA-N
XLogP2.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.58
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] 3-(methylsulfamoyl)benzoate
CID 2605704
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 6599950
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517134
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511356
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 23767525
[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] 3-nitrobenzoate
CID 2622405
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727233

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate (CID 46825843) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC2CCCc3ccccc32)c1.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is KRBVUMRWWMVRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-28(25,26)14-15-6-4-9-17(12-15)21(24)27-13-20(23)22-19-11-5-8-16-7-2-3-10-18(16)19/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 401.48 g/mol, XLogP of 2.58, 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] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 46825843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).