methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate

C24H20ClFN2O4S — CID 66877283

IUPACmethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CSCC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O4S/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyYFJYTDBPARKWFG-UHFFFAOYSA-N
MW486.95 g/mol
LogP5.24
Rot. Bonds8

About methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate

methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate (PubChem CID 66877283) has the molecular formula C24H20ClFN2O4S and a molecular weight of 486.95 g/mol. Its IUPAC name is methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
PubChem CID66877283
Molecular FormulaC24H20ClFN2O4S
Molecular Weight486.95 g/mol
Exact Mass486.08
IUPAC Namemethyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)CSCC(=O)Nc1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H20ClFN2O4S/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyYFJYTDBPARKWFG-UHFFFAOYSA-N
XLogP5.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

methyl 5-chloro-2-[[2-[2-[N-ethyl-5-(4-fluorophenyl)-2-methylanilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 66877149
sodium 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877480
2-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 1193965
methyl 5-chloro-2-[[2-[2-[3-(furan-2-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoate
CID 66877597
methyl 2-[[2-[2-[3-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]acetyl]amino]-5-chlorobenzoate
CID 66877661
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 993101
N-(2,4-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7732087
CID 66877598
CID 66877598
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7731437
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
methyl 5-fluoro-2-[(3-fluorophenyl)carbamoylamino]benzoate
CID 134104777
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate (CID 66877283) is methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate is COC(=O)c1cc(Cl)ccc1NC(=O)CSCC(=O)Nc1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
The InChIKey is YFJYTDBPARKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O4S/c1-32-24(31)20-12-17(25)7-10-21(20)28-23(30)14-33-13-22(29)27-19-4-2-3-16(11-19)15-5-8-18(26)9-6-15/h2-12H,13-14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate?
methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate has a molecular weight of 486.95 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[2-[2-[3-(4-fluorophenyl)anilino]-2-oxoethyl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 66877283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).