[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate

C21H19NO4S — CID 4847130

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-2-27(25)19-10-6-5-9-18(19)21(24)26-14-20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,2,14H2,1H3,(H,22,23)
InChIKeyHADCWYJHPYPJIS-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.76
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 4847130) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID4847130
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C21H19NO4S/c1-2-27(25)19-10-6-5-9-18(19)21(24)26-14-20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,2,14H2,1H3,(H,22,23)
InChIKeyHADCWYJHPYPJIS-UHFFFAOYSA-N
XLogP3.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 4847130) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is HADCWYJHPYPJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-2-27(25)19-10-6-5-9-18(19)21(24)26-14-20(23)22-17-12-11-15-7-3-4-8-16(15)13-17/h3-13H,2,14H2,1H3,(H,22,23).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 381.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 4847130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).