2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide

C23H22ClFN2O5S2 — CID 43899720

IUPAC2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C23H22ClFN2O5S2/c1-31-21-10-8-18(13-22(21)32-2)34(29,30)27(16-7-9-20(25)19(24)12-16)14-23(28)26-15-5-4-6-17(11-15)33-3/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyXDRJBDFIPWDVON-UHFFFAOYSA-N
MW525.02 g/mol
LogP5.05
Rot. Bonds9

About 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide

2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 43899720) has the molecular formula C23H22ClFN2O5S2 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID43899720
Molecular FormulaC23H22ClFN2O5S2
Molecular Weight525.02 g/mol
Exact Mass524.06
IUPAC Name2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C23H22ClFN2O5S2/c1-31-21-10-8-18(13-22(21)32-2)34(29,30)27(16-7-9-20(25)19(24)12-16)14-23(28)26-15-5-4-6-17(11-15)33-3/h4-13H,14H2,1-3H3,(H,26,28)
InChIKeyXDRJBDFIPWDVON-UHFFFAOYSA-N
XLogP5.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126032506
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 2174929
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 43900103
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 43901187
2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126034594
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126034145
N-(4-chlorophenyl)-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126143002
N-(2-tert-butylsulfanylethyl)-2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 30266645
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 43899535
N-(3-chloro-4-fluorophenyl)-2-(N-(4-methoxy-3-methylphenyl)sulfonylanilino)acetamide
CID 30267261
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43901622
2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-(2,6-dimethylphenyl)acetamide
CID 53280087

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide (CID 43899720) is 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is XDRJBDFIPWDVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S2/c1-31-21-10-8-18(13-22(21)32-2)34(29,30)27(16-7-9-20(25)19(24)12-16)14-23(28)26-15-5-4-6-17(11-15)33-3/h4-13H,14H2,1-3H3,(H,26,28).
What are the key properties of 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide?
2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 525.02 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 43899720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).