2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

C22H20ClFN2O3S2 — CID 2239417

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O3S2/c1-31(28,29)26(18-11-12-21(24)20(23)13-18)14-22(27)25-17-9-7-16(8-10-17)15-30-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,27)
InChIKeyFXEGTWSZZBBFNS-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.18
Rot. Bonds8

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (PubChem CID 2239417) has the molecular formula C22H20ClFN2O3S2 and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
PubChem CID2239417
Molecular FormulaC22H20ClFN2O3S2
Molecular Weight479.00 g/mol
Exact Mass478.06
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H20ClFN2O3S2/c1-31(28,29)26(18-11-12-21(24)20(23)13-18)14-22(27)25-17-9-7-16(8-10-17)15-30-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,27)
InChIKeyFXEGTWSZZBBFNS-UHFFFAOYSA-N
XLogP5.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28589865
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 43881820
2-(3-methoxy-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 1318600
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-ethylphenyl)acetamide
CID 53281300
N-(3-chloro-4-fluorophenyl)-2-(3,4-dichloro-N-methylsulfonylanilino)acetamide
CID 1290563
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-(4-propan-2-ylphenyl)acetamide
CID 53281200
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 30391020
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 1315632
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 126184871
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 53280757

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide (CID 2239417) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
The InChIKey is FXEGTWSZZBBFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3S2/c1-31(28,29)26(18-11-12-21(24)20(23)13-18)14-22(27)25-17-9-7-16(8-10-17)15-30-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,27).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide has a molecular weight of 479.00 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 2239417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).