dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate

C16H15FN2O6S — CID 168649797

IUPACdimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2S(N)(=O)=O)C=CC=C1
InChIInChI=1S/C16H15FN2O6S/c1-24-15(20)10-6-3-4-9-19(13(10)16(21)25-2)14-11(17)7-5-8-12(14)26(18,22)23/h3-9H,1-2H3,(H2,18,22,23)
InChIKeyAMSHIXBRUOPYQQ-UHFFFAOYSA-N
MW382.37 g/mol
LogP0.96
Rot. Bonds4

About dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649797) has the molecular formula C16H15FN2O6S and a molecular weight of 382.37 g/mol. Its IUPAC name is dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649797
Molecular FormulaC16H15FN2O6S
Molecular Weight382.37 g/mol
Exact Mass382.06
IUPAC Namedimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2S(N)(=O)=O)C=CC=C1
InChIInChI=1S/C16H15FN2O6S/c1-24-15(20)10-6-3-4-9-19(13(10)16(21)25-2)14-11(17)7-5-8-12(14)26(18,22)23/h3-9H,1-2H3,(H2,18,22,23)
InChIKeyAMSHIXBRUOPYQQ-UHFFFAOYSA-N
XLogP0.96
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-[2-fluoro-6-(4-hydroxypiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648724
dimethyl 1-[2-(benzenesulfonyl)phenyl]azepine-2,3-dicarboxylate
CID 168650765
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-hydroxybenzoic acid
CID 168650283
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-bromo-2-sulfanylphenyl)azepine-2,3-dicarboxylate
CID 168647940
dimethyl 1-(2,6-dibromo-3-chloro-4-fluorophenyl)azepine-2,3-dicarboxylate
CID 168650306

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate (CID 168649797) is dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(F)cccc2S(N)(=O)=O)C=CC=C1.
What is the InChIKey of dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is AMSHIXBRUOPYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O6S/c1-24-15(20)10-6-3-4-9-19(13(10)16(21)25-2)14-11(17)7-5-8-12(14)26(18,22)23/h3-9H,1-2H3,(H2,18,22,23).
What are the key properties of dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 382.37 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).