ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate

C23H20ClNO3S — CID 28566816

IUPACethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClNO3S/c1-2-28-23(27)18-13-12-17(14-20(18)24)25-22(26)19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,25,26)
InChIKeyBPDZXUWWCANVQW-UHFFFAOYSA-N
MW425.94 g/mol
LogP6.06
Rot. Bonds7

About ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate

ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate (PubChem CID 28566816) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
PubChem CID28566816
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Nameethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1Cl
InChIInChI=1S/C23H20ClNO3S/c1-2-28-23(27)18-13-12-17(14-20(18)24)25-22(26)19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,25,26)
InChIKeyBPDZXUWWCANVQW-UHFFFAOYSA-N
XLogP6.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(3-chloro-4-methylphenyl)-2-ethylsulfanylbenzamide
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ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
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ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
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ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
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ethyl 4-[(2-propylsulfanylbenzoyl)amino]benzoate
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ethyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
CID 507323
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
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ethyl 4-[[2-(3-bromophenyl)acetyl]amino]-2-chlorobenzoate
CID 100700181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate?
The IUPAC name of ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate (CID 28566816) is ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate is CCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1Cl.
What is the InChIKey of ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate?
The InChIKey is BPDZXUWWCANVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-2-28-23(27)18-13-12-17(14-20(18)24)25-22(26)19-10-6-7-11-21(19)29-15-16-8-4-3-5-9-16/h3-14H,2,15H2,1H3,(H,25,26).
What are the key properties of ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate?
ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate has a molecular weight of 425.94 g/mol, XLogP of 6.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-benzylsulfanylbenzoyl)amino]-2-chlorobenzoate is sourced from PubChem (CID 28566816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).