methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate

C23H20ClNO4S — CID 99949786

IUPACmethyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(OCCSc3ccccc3)cc2)c1
InChIInChI=1S/C23H20ClNO4S/c1-28-23(27)17-9-12-20(24)21(15-17)25-22(26)16-7-10-18(11-8-16)29-13-14-30-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeySYQIEHSKKMOOCH-UHFFFAOYSA-N
MW441.94 g/mol
LogP5.55
Rot. Bonds8

About methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate

methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate (PubChem CID 99949786) has the molecular formula C23H20ClNO4S and a molecular weight of 441.94 g/mol. Its IUPAC name is methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
PubChem CID99949786
Molecular FormulaC23H20ClNO4S
Molecular Weight441.94 g/mol
Exact Mass441.08
IUPAC Namemethyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2ccc(OCCSc3ccccc3)cc2)c1
InChIInChI=1S/C23H20ClNO4S/c1-28-23(27)17-9-12-20(24)21(15-17)25-22(26)16-7-10-18(11-8-16)29-13-14-30-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,25,26)
InChIKeySYQIEHSKKMOOCH-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28578298
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-(2,3-dimethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 53284080
ethyl 2-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate
CID 92675667
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
N-(2,4-difluorophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 30392683
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
N-(3-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28571355
N-(2,6-diethylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635770
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate (CID 99949786) is methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(OCCSc3ccccc3)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
The InChIKey is SYQIEHSKKMOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4S/c1-28-23(27)17-9-12-20(24)21(15-17)25-22(26)16-7-10-18(11-8-16)29-13-14-30-19-5-3-2-4-6-19/h2-12,15H,13-14H2,1H3,(H,25,26).
What are the key properties of methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate?
methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate has a molecular weight of 441.94 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[4-(2-phenylsulfanylethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 99949786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).