dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate

C20H24N2O6S — CID 168649821

IUPACdimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)S(=O)(=O)c1ccccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H24N2O6S/c1-5-21(6-2)29(25,26)17-13-8-7-12-16(17)22-14-10-9-11-15(19(23)27-3)18(22)20(24)28-4/h7-14H,5-6H2,1-4H3
InChIKeyJEDIDCNZLRQUFC-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.21
Rot. Bonds7

About dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649821) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168649821
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namedimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCCN(CC)S(=O)(=O)c1ccccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C20H24N2O6S/c1-5-21(6-2)29(25,26)17-13-8-7-12-16(17)22-14-10-9-11-15(19(23)27-3)18(22)20(24)28-4/h7-14H,5-6H2,1-4H3
InChIKeyJEDIDCNZLRQUFC-UHFFFAOYSA-N
XLogP2.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-nitrobenzenesulfonic acid
CID 168646219
dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647009
dimethyl 1-[5-(dimethylsulfamoyl)-2-(4-methylphenyl)sulfonylphenyl]azepine-2,3-dicarboxylate
CID 168649215
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168649797

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168649821) is dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate is CCN(CC)S(=O)(=O)c1ccccc1N1C=CC=CC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is JEDIDCNZLRQUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-5-21(6-2)29(25,26)17-13-8-7-12-16(17)22-14-10-9-11-15(19(23)27-3)18(22)20(24)28-4/h7-14H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 420.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).