[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate

C18H17NO3S — CID 2128872

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H17NO3S/c20-17(12-22-18(21)13-10-11-13)19-15-8-4-5-9-16(15)23-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,19,20)
InChIKeyNLHUDYLKFWOVLY-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.73
Rot. Bonds6

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate (PubChem CID 2128872) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
PubChem CID2128872
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C18H17NO3S/c20-17(12-22-18(21)13-10-11-13)19-15-8-4-5-9-16(15)23-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,19,20)
InChIKeyNLHUDYLKFWOVLY-UHFFFAOYSA-N
XLogP3.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
N-(2-phenylsulfanylphenyl)oxolane-2-carboxamide
CID 2973789
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-cyclopentylpropanoate
CID 3382235
Cyclopropanecarboxylic acid, 2-oxo-2-[[4-(2-phenyldiazenyl)phenyl]amino]ethyl ester
CID 4042008
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] cyclobutanecarboxylate
CID 2121382
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] butanoate
CID 2128135

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate (CID 2128872) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate?
The InChIKey is NLHUDYLKFWOVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-17(12-22-18(21)13-10-11-13)19-15-8-4-5-9-16(15)23-14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,19,20).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2128872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).