dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate

C18H18BrNO6S — CID 55352617

IUPACdimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO6S/c1-20(11-12-4-7-14(19)8-5-12)27(23,24)16-10-13(17(21)25-2)6-9-15(16)18(22)26-3/h4-10H,11H2,1-3H3
InChIKeyXXUYEKAHTVDBPT-UHFFFAOYSA-N
MW456.31 g/mol
LogP2.84
Rot. Bonds6

About dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate

dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate (PubChem CID 55352617) has the molecular formula C18H18BrNO6S and a molecular weight of 456.31 g/mol. Its IUPAC name is dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
PubChem CID55352617
Molecular FormulaC18H18BrNO6S
Molecular Weight456.31 g/mol
Exact Mass455.00
IUPAC Namedimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(Br)cc2)c1
InChIInChI=1S/C18H18BrNO6S/c1-20(11-12-4-7-14(19)8-5-12)27(23,24)16-10-13(17(21)25-2)6-9-15(16)18(22)26-3/h4-10H,11H2,1-3H3
InChIKeyXXUYEKAHTVDBPT-UHFFFAOYSA-N
XLogP2.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55905259
dimethyl 2-[1-aminopropan-2-yl(methyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 119982418
dimethyl 2-[[(4-bromobenzoyl)amino]sulfamoyl]benzene-1,4-dicarboxylate
CID 26951548
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
methyl 3-[(3-fluorophenyl)methyl-methylsulfamoyl]-4-methylbenzoate
CID 99606757
methyl 4-[[(4-methoxyphenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 46770861
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
2-amino-5-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105733
ethyl 3-bromo-4-[(4-chlorophenyl)methyl-methylsulfamoyl]benzoate
CID 39999151
2-bromo-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzenesulfonamide
CID 46567304
dimethyl 2-isocyanatosulfonylbenzene-1,4-dicarboxylate
CID 12802659

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate (CID 55352617) is dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N(C)Cc2ccc(Br)cc2)c1.
What is the InChIKey of dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate?
The InChIKey is XXUYEKAHTVDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6S/c1-20(11-12-4-7-14(19)8-5-12)27(23,24)16-10-13(17(21)25-2)6-9-15(16)18(22)26-3/h4-10H,11H2,1-3H3.
What are the key properties of dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate?
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate has a molecular weight of 456.31 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 55352617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).