3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate

C23H22Cl4N2O6S2 — CID 161250134

IUPAC3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(Cl)c1.COC(=O)c1cccc(CN(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H15Cl2NO4S.C7H7Cl2NO2S/c1-19(10-11-4-3-5-12(8-11)16(20)23-2)24(21,22)13-6-7-14(17)15(18)9-13;1-10-13(11,12)5-2-3-6(8)7(9)4-5/h3-9H,10H2,1-2H3;2-4,10H,1H3
InChIKeyVBDUCWSJDXWFRH-UHFFFAOYSA-N
MW628.38 g/mol
LogP5.50
Rot. Bonds7

About 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate

3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate (PubChem CID 161250134) has the molecular formula C23H22Cl4N2O6S2 and a molecular weight of 628.38 g/mol. Its IUPAC name is 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Name3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate
PubChem CID161250134
Molecular FormulaC23H22Cl4N2O6S2
Molecular Weight628.38 g/mol
Exact Mass625.97
IUPAC Name3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate
SMILESCNS(=O)(=O)c1ccc(Cl)c(Cl)c1.COC(=O)c1cccc(CN(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H15Cl2NO4S.C7H7Cl2NO2S/c1-19(10-11-4-3-5-12(8-11)16(20)23-2)24(21,22)13-6-7-14(17)15(18)9-13;1-10-13(11,12)5-2-3-6(8)7(9)4-5/h3-9H,10H2,1-2H3;2-4,10H,1H3
InChIKeyVBDUCWSJDXWFRH-UHFFFAOYSA-N
XLogP5.50
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.38
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 112822994
methyl 3-[2-hydroxypropyl(methyl)sulfamoyl]benzoate
CID 62334814
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
3-(3,4-dichlorophenyl)sulfonyl-N-methylbenzenesulfonamide
CID 71590941
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607600
N-(3-acetylphenyl)-5-[benzyl(methyl)sulfamoyl]-2-chlorobenzamide
CID 2404495
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]benzoate
CID 55915257
methyl 3-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]benzoate
CID 44819893

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The IUPAC name of 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate (CID 161250134) is 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate.
What is the SMILES notation for 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The canonical SMILES for 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate is CNS(=O)(=O)c1ccc(Cl)c(Cl)c1.COC(=O)c1cccc(CN(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate?
The InChIKey is VBDUCWSJDXWFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO4S.C7H7Cl2NO2S/c1-19(10-11-4-3-5-12(8-11)16(20)23-2)24(21,22)13-6-7-14(17)15(18)9-13;1-10-13(11,12)5-2-3-6(8)7(9)4-5/h3-9H,10H2,1-2H3;2-4,10H,1H3.
What are the key properties of 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate?
3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate has a molecular weight of 628.38 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate is sourced from PubChem (CID 161250134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).