N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

C23H20ClFN2O3S — CID 23095274

IUPACN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O3S/c1-14-11-20(21(30-2)12-19(14)24)27-22(28)13-31-18-9-7-17(8-10-18)26-23(29)15-3-5-16(25)6-4-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeySAGCRVFUJATHFE-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.78
Rot. Bonds7

About N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 23095274) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID23095274
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC NameN-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H20ClFN2O3S/c1-14-11-20(21(30-2)12-19(14)24)27-22(28)13-31-18-9-7-17(8-10-18)26-23(29)15-3-5-16(25)6-4-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeySAGCRVFUJATHFE-UHFFFAOYSA-N
XLogP5.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631628
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 22781220
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906791
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903335
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-fluorophenyl)oxamide
CID 108512659
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
2-chloro-5-[[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095251

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 23095274) is N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1ccc(NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is SAGCRVFUJATHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c1-14-11-20(21(30-2)12-19(14)24)27-22(28)13-31-18-9-7-17(8-10-18)26-23(29)15-3-5-16(25)6-4-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 458.94 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 23095274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).