N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

C22H18ClFN2O3S — CID 29175162

IUPACN-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H18ClFN2O3S/c1-29-16-6-4-5-15(12-16)25-21(27)13-30-20-8-3-2-7-17(20)22(28)26-19-10-9-14(24)11-18(19)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeySXXFIOAJNBKKLI-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.47
Rot. Bonds7

About N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide

N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 29175162) has the molecular formula C22H18ClFN2O3S and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
PubChem CID29175162
Molecular FormulaC22H18ClFN2O3S
Molecular Weight444.92 g/mol
Exact Mass444.07
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C22H18ClFN2O3S/c1-29-16-6-4-5-15(12-16)25-21(27)13-30-20-8-3-2-7-17(20)22(28)26-19-10-9-14(24)11-18(19)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeySXXFIOAJNBKKLI-UHFFFAOYSA-N
XLogP5.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26915197
N-(2-chloro-4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55345757
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
N-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 42998506
2-(2-acetamidophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 126181557
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 29358100
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451413
2-(2-bromophenyl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 92513721
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
N-(5-fluoro-2-methylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzamide
CID 55345576
N-[1-(1-adamantyl)ethyl]-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 112789572

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide (CID 29175162) is N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is SXXFIOAJNBKKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3S/c1-29-16-6-4-5-15(12-16)25-21(27)13-30-20-8-3-2-7-17(20)22(28)26-19-10-9-14(24)11-18(19)23/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide?
N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 444.92 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 29175162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).