[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

C20H20ClNO4S — CID 7605444

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13(2)22-19(24)12-27-18-6-4-3-5-16(18)20(25)26-11-17(23)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,24)
InChIKeyDHBVGRYKNUIRPR-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.00
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605444) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605444
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13(2)22-19(24)12-27-18-6-4-3-5-16(18)20(25)26-11-17(23)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,24)
InChIKeyDHBVGRYKNUIRPR-UHFFFAOYSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644708
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17496466
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308510
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 27324774
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605381
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605429

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605444) is [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is DHBVGRYKNUIRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-13(2)22-19(24)12-27-18-6-4-3-5-16(18)20(25)26-11-17(23)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,24).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 405.90 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).