4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide

C23H22Cl2N2O3S2 — CID 92672707

IUPAC4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C23H22Cl2N2O3S2/c1-3-31-22-10-5-4-9-21(22)26-23(28)16-11-13-17(14-12-16)27(32(2,29)30)15-18-19(24)7-6-8-20(18)25/h4-14H,3,15H2,1-2H3,(H,26,28)
InChIKeyYIVHHHWOMHWASK-UHFFFAOYSA-N
MW509.48 g/mol
LogP6.32
Rot. Bonds8

About 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide

4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide (PubChem CID 92672707) has the molecular formula C23H22Cl2N2O3S2 and a molecular weight of 509.48 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide
PubChem CID92672707
Molecular FormulaC23H22Cl2N2O3S2
Molecular Weight509.48 g/mol
Exact Mass508.04
IUPAC Name4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide
SMILESCCSc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C23H22Cl2N2O3S2/c1-3-31-22-10-5-4-9-21(22)26-23(28)16-11-13-17(14-12-16)27(32(2,29)30)15-18-19(24)7-6-8-20(18)25/h4-14H,3,15H2,1-2H3,(H,26,28)
InChIKeyYIVHHHWOMHWASK-UHFFFAOYSA-N
XLogP6.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2,4-dimethylphenyl)benzamide
CID 53282683
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 92672055
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147
N-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1357728
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 43909499
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217977
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)acetamide
CID 92686139
2-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 1316910
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53282579
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 69492654
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 133165193

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide (CID 92672707) is 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide is CCSc1ccccc1NC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide?
The InChIKey is YIVHHHWOMHWASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O3S2/c1-3-31-22-10-5-4-9-21(22)26-23(28)16-11-13-17(14-12-16)27(32(2,29)30)15-18-19(24)7-6-8-20(18)25/h4-14H,3,15H2,1-2H3,(H,26,28).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide?
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide has a molecular weight of 509.48 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylsulfanylphenyl)benzamide is sourced from PubChem (CID 92672707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).