ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate

C23H19Cl2NO3S — CID 30396105

IUPACethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO3S/c1-2-29-23(28)17-7-12-21(20(25)13-17)26-22(27)16-5-3-15(4-6-16)14-30-19-10-8-18(24)9-11-19/h3-13H,2,14H2,1H3,(H,26,27)
InChIKeyJSNZLYXKORLVQQ-UHFFFAOYSA-N
MW460.38 g/mol
LogP6.71
Rot. Bonds7

About ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate

ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate (PubChem CID 30396105) has the molecular formula C23H19Cl2NO3S and a molecular weight of 460.38 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
PubChem CID30396105
Molecular FormulaC23H19Cl2NO3S
Molecular Weight460.38 g/mol
Exact Mass459.05
IUPAC Nameethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO3S/c1-2-29-23(28)17-7-12-21(20(25)13-17)26-22(27)16-5-3-15(4-6-16)14-30-19-10-8-18(24)9-11-19/h3-13H,2,14H2,1H3,(H,26,27)
InChIKeyJSNZLYXKORLVQQ-UHFFFAOYSA-N
XLogP6.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.38
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
ethyl 3-chloro-4-[(4-propoxybenzoyl)amino]benzoate
CID 92680844
ethyl 3-chloro-4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]benzoate
CID 46771159
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
ethyl 4-[(4-methylphenyl)sulfanylmethyl]benzoate
CID 14927153
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
ethyl 3-chloro-4-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 92673077
ethyl 3-chloro-4-[[4-(morpholin-4-ylsulfonylmethyl)benzoyl]amino]benzoate
CID 46778632
ethyl 3-chloro-4-[[3-(trifluoromethyl)benzoyl]amino]benzoate
CID 56632233
ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
CID 92671649

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate (CID 30396105) is ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate?
The InChIKey is JSNZLYXKORLVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO3S/c1-2-29-23(28)17-7-12-21(20(25)13-17)26-22(27)16-5-3-15(4-6-16)14-30-19-10-8-18(24)9-11-19/h3-13H,2,14H2,1H3,(H,26,27).
What are the key properties of ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate?
ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate has a molecular weight of 460.38 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]amino]benzoate is sourced from PubChem (CID 30396105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).