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

C22H19NO6S — CID 168650765

IUPACdimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)c2ccccc2)C=CC=C1
InChIInChI=1S/C22H19NO6S/c1-28-21(24)17-12-8-9-15-23(20(17)22(25)29-2)18-13-6-7-14-19(18)30(26,27)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyXJWWAERJEZFVTM-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.01
Rot. Bonds5

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

dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650765) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650765
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Namedimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)c2ccccc2)C=CC=C1
InChIInChI=1S/C22H19NO6S/c1-28-21(24)17-12-8-9-15-23(20(17)22(25)29-2)18-13-6-7-14-19(18)30(26,27)16-10-4-3-5-11-16/h3-15H,1-2H3
InChIKeyXJWWAERJEZFVTM-UHFFFAOYSA-N
XLogP3.01
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(diethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649821
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(2-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646003
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-(2-acetamidophenyl)azepine-2,3-dicarboxylate
CID 168646098
dimethyl 1-[5-(dimethylsulfamoyl)-2-(4-methylphenyl)sulfonylphenyl]azepine-2,3-dicarboxylate
CID 168649215
dimethyl 1-[2-(3,4-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647432
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
dimethyl 1-[2-(2-phenoxyethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647009
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate (CID 168650765) is dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2S(=O)(=O)c2ccccc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is XJWWAERJEZFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-28-21(24)17-12-8-9-15-23(20(17)22(25)29-2)18-13-6-7-14-19(18)30(26,27)16-10-4-3-5-11-16/h3-15H,1-2H3.
What are the key properties of dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 425.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).