[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate

C25H22Cl2N2O4S — CID 2364961

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C25H22Cl2N2O4S/c1-15-7-9-17(26)11-20(15)28-23(30)13-33-25(32)19-5-3-4-6-22(19)34-14-24(31)29-21-12-18(27)10-8-16(21)2/h3-12H,13-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGFJHTGSAXHTMGI-UHFFFAOYSA-N
MW517.43 g/mol
LogP6.14
Rot. Bonds8

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 2364961) has the molecular formula C25H22Cl2N2O4S and a molecular weight of 517.43 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID2364961
Molecular FormulaC25H22Cl2N2O4S
Molecular Weight517.43 g/mol
Exact Mass516.07
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C25H22Cl2N2O4S/c1-15-7-9-17(26)11-20(15)28-23(30)13-33-25(32)19-5-3-4-6-22(19)34-14-24(31)29-21-12-18(27)10-8-16(21)2/h3-12H,13-14H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGFJHTGSAXHTMGI-UHFFFAOYSA-N
XLogP6.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658226
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
[2-(2-chloroanilino)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 7605463
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 3503829
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 2364961) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is GFJHTGSAXHTMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4S/c1-15-7-9-17(26)11-20(15)28-23(30)13-33-25(32)19-5-3-4-6-22(19)34-14-24(31)29-21-12-18(27)10-8-16(21)2/h3-12H,13-14H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 517.43 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 2364961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).