dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate

C22H18Cl2N2O6S — CID 168648213

IUPACdimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C=CC=C1
InChIInChI=1S/C22H18Cl2N2O6S/c1-31-21(27)19-5-3-4-10-26(20(19)22(28)32-2)17-6-8-18(9-7-17)33(29,30)25-16-12-14(23)11-15(24)13-16/h3-13,25H,1-2H3
InChIKeyQUXJDLUVJVXCNR-UHFFFAOYSA-N
MW509.37 g/mol
LogP4.28
Rot. Bonds6

About dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648213) has the molecular formula C22H18Cl2N2O6S and a molecular weight of 509.37 g/mol. Its IUPAC name is dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648213
Molecular FormulaC22H18Cl2N2O6S
Molecular Weight509.37 g/mol
Exact Mass508.03
IUPAC Namedimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C=CC=C1
InChIInChI=1S/C22H18Cl2N2O6S/c1-31-21(27)19-5-3-4-10-26(20(19)22(28)32-2)17-6-8-18(9-7-17)33(29,30)25-16-12-14(23)11-15(24)13-16/h3-13,25H,1-2H3
InChIKeyQUXJDLUVJVXCNR-UHFFFAOYSA-N
XLogP4.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650036
dimethyl 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168646676
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168648213) is dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is QUXJDLUVJVXCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O6S/c1-31-21(27)19-5-3-4-10-26(20(19)22(28)32-2)17-6-8-18(9-7-17)33(29,30)25-16-12-14(23)11-15(24)13-16/h3-13,25H,1-2H3.
What are the key properties of dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 509.37 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).