N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide

C22H18ClFN2O2S — CID 18906483

IUPACN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H18ClFN2O2S/c1-14-5-2-3-8-18(14)22(28)26-15-6-4-7-17(11-15)29-13-21(27)25-16-9-10-20(24)19(23)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyNCOWVIMXISCCEK-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.77
Rot. Bonds6

About N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide

N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 18906483) has the molecular formula C22H18ClFN2O2S and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID18906483
Molecular FormulaC22H18ClFN2O2S
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC NameN-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H18ClFN2O2S/c1-14-5-2-3-8-18(14)22(28)26-15-6-4-7-17(11-15)29-13-21(27)25-16-9-10-20(24)19(23)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyNCOWVIMXISCCEK-UHFFFAOYSA-N
XLogP5.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22775717
N-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906516
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-phenoxyacetamide
CID 18905619
N-(3-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 80719146
methyl 2-[[2-[3-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 18906521
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
CID 19317196
2,4-dichloro-N-[3-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902188
N-[3-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 19298845
4-[[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18903938
N-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906524
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide (CID 18906483) is N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1cccc(SCC(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is NCOWVIMXISCCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S/c1-14-5-2-3-8-18(14)22(28)26-15-6-4-7-17(11-15)29-13-21(27)25-16-9-10-20(24)19(23)12-16/h2-12H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide?
N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide has a molecular weight of 428.92 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 18906483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).