2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide

C22H19Cl3N2O3S2 — CID 126061916

IUPAC2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19Cl3N2O3S2/c1-31-17-5-2-4-16(12-17)26-22(28)14-27(13-19-20(24)6-3-7-21(19)25)32(29,30)18-10-8-15(23)9-11-18/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyCISPJUXTDVGWFV-UHFFFAOYSA-N
MW529.90 g/mol
LogP6.20
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide

2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 126061916) has the molecular formula C22H19Cl3N2O3S2 and a molecular weight of 529.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID126061916
Molecular FormulaC22H19Cl3N2O3S2
Molecular Weight529.90 g/mol
Exact Mass527.99
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19Cl3N2O3S2/c1-31-17-5-2-4-16(12-17)26-22(28)14-27(13-19-20(24)6-3-7-21(19)25)32(29,30)18-10-8-15(23)9-11-18/h2-12H,13-14H2,1H3,(H,26,28)
InChIKeyCISPJUXTDVGWFV-UHFFFAOYSA-N
XLogP6.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.90
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)acetamide
CID 126011905
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 43871984
N-(3-chlorophenyl)-2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012010
2-[(2,6-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 126013510
N-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetamide
CID 126062385
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(3-methylphenyl)acetamide
CID 126059067
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126332352
N-(3-acetamidophenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 30883186
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(3-methylsulfanylphenyl)acetamide
CID 126030814
methyl 2-[[2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 126061698
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-ethylacetamide
CID 4035991
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 126064839

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide (CID 126061916) is 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)CN(Cc2c(Cl)cccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is CISPJUXTDVGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3S2/c1-31-17-5-2-4-16(12-17)26-22(28)14-27(13-19-20(24)6-3-7-21(19)25)32(29,30)18-10-8-15(23)9-11-18/h2-12H,13-14H2,1H3,(H,26,28).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide?
2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 529.90 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 126061916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).