methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate

C17H17Cl2NO4S — CID 112822994

IUPACmethyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-20(10-13-5-8-15(18)16(19)9-13)25(22,23)11-12-3-6-14(7-4-12)17(21)24-2/h3-9H,10-11H2,1-2H3
InChIKeyMCSUJOTVYAIGDH-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.74
Rot. Bonds6

About methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate

methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate (PubChem CID 112822994) has the molecular formula C17H17Cl2NO4S and a molecular weight of 402.30 g/mol. Its IUPAC name is methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
PubChem CID112822994
Molecular FormulaC17H17Cl2NO4S
Molecular Weight402.30 g/mol
Exact Mass401.03
IUPAC Namemethyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C17H17Cl2NO4S/c1-20(10-13-5-8-15(18)16(19)9-13)25(22,23)11-12-3-6-14(7-4-12)17(21)24-2/h3-9H,10-11H2,1-2H3
InChIKeyMCSUJOTVYAIGDH-UHFFFAOYSA-N
XLogP3.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
N-[(4-chlorophenyl)methyl]-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 56512990
N-benzyl-1-(3,4-dichlorophenyl)-N-methylmethanesulfonamide
CID 55531353
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethylsulfamoylmethyl]benzoate
CID 38012048
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
N-[(3,4-dichlorophenyl)methyl]-N-methylmethanesulfonamide
CID 60681368
4-[[(2-methoxy-2-oxoethyl)-methylsulfamoyl]methyl]benzoic acid
CID 43362585
3,4-dichloro-N-methylbenzenesulfonamide;methyl 3-[[(3,4-dichlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 161250134
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate (CID 112822994) is methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate?
The InChIKey is MCSUJOTVYAIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4S/c1-20(10-13-5-8-15(18)16(19)9-13)25(22,23)11-12-3-6-14(7-4-12)17(21)24-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate?
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate has a molecular weight of 402.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate is sourced from PubChem (CID 112822994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).