N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

C23H20ClFN2O3S — CID 18904199

IUPACN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H20ClFN2O3S/c1-14-10-20(21(30-2)12-19(14)24)27-22(28)13-31-18-5-3-4-17(11-18)26-23(29)15-6-8-16(25)9-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCZULIUQDXKMJNC-UHFFFAOYSA-N
MW458.94 g/mol
LogP5.78
Rot. Bonds7

About N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904199) has the molecular formula C23H20ClFN2O3S and a molecular weight of 458.94 g/mol. Its IUPAC name is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904199
Molecular FormulaC23H20ClFN2O3S
Molecular Weight458.94 g/mol
Exact Mass458.09
IUPAC NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H20ClFN2O3S/c1-14-10-20(21(30-2)12-19(14)24)27-22(28)13-31-18-5-3-4-17(11-18)26-23(29)15-6-8-16(25)9-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyCZULIUQDXKMJNC-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

Analyze N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23095274
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)-2-phenylsulfanylacetamide
CID 895197
N-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902740
N-[3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 19299592
N-[(E)-3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308864
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18907980
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 4781884
N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904197

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18904199) is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1cccc(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is CZULIUQDXKMJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O3S/c1-14-10-20(21(30-2)12-19(14)24)27-22(28)13-31-18-5-3-4-17(11-18)26-23(29)15-6-8-16(25)9-7-15/h3-12H,13H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[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-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).