dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate

C16H16N2O6S — CID 168601425

IUPACdimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(N)(=O)=O)cc2)C=CC=C1
InChIInChI=1S/C16H16N2O6S/c1-23-15(19)13-5-3-4-10-18(14(13)16(20)24-2)11-6-8-12(9-7-11)25(17,21)22/h3-10H,1-2H3,(H2,17,21,22)
InChIKeySYZKSCHNXBGGNP-UHFFFAOYSA-N
MW364.38 g/mol
LogP0.82
Rot. Bonds4

About dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168601425) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
PubChem CID168601425
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Namedimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(N)(=O)=O)cc2)C=CC=C1
InChIInChI=1S/C16H16N2O6S/c1-23-15(19)13-5-3-4-10-18(14(13)16(20)24-2)11-6-8-12(9-7-11)25(17,21)22/h3-10H,1-2H3,(H2,17,21,22)
InChIKeySYZKSCHNXBGGNP-UHFFFAOYSA-N
XLogP0.82
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648213
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168648999
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate (CID 168601425) is dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(N)(=O)=O)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is SYZKSCHNXBGGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-23-15(19)13-5-3-4-10-18(14(13)16(20)24-2)11-6-8-12(9-7-11)25(17,21)22/h3-10H,1-2H3,(H2,17,21,22).
What are the key properties of dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 364.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168601425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).