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

C20H21ClN2O4S — CID 7605463

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O4S/c1-13(2)22-19(25)12-28-17-10-6-3-7-14(17)20(26)27-11-18(24)23-16-9-5-4-8-15(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGFLFNSDEGDSEEA-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.75
Rot. Bonds8

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

[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (PubChem CID 7605463) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
PubChem CID7605463
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O4S/c1-13(2)22-19(25)12-28-17-10-6-3-7-14(17)20(26)27-11-18(24)23-16-9-5-4-8-15(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyGFLFNSDEGDSEEA-UHFFFAOYSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605444
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605456
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 55308510
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[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
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
(4-methylphenyl)methyl 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7638596

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate (CID 7605463) is [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
The InChIKey is GFLFNSDEGDSEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(2)22-19(25)12-28-17-10-6-3-7-14(17)20(26)27-11-18(24)23-16-9-5-4-8-15(16)21/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate?
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate has a molecular weight of 420.92 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate is sourced from PubChem (CID 7605463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).