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

C22H19FN2O6S — CID 168649004

IUPACdimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C=CC=C1
InChIInChI=1S/C22H19FN2O6S/c1-30-21(26)17-7-5-6-14-25(20(17)22(27)31-2)15-10-12-16(13-11-15)32(28,29)24-19-9-4-3-8-18(19)23/h3-14,24H,1-2H3
InChIKeyWYTZJTNKEASKIT-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.12
Rot. Bonds6

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

dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649004) has the molecular formula C22H19FN2O6S and a molecular weight of 458.47 g/mol. Its IUPAC name is dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168649004
Molecular FormulaC22H19FN2O6S
Molecular Weight458.47 g/mol
Exact Mass458.09
IUPAC Namedimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C=CC=C1
InChIInChI=1S/C22H19FN2O6S/c1-30-21(26)17-7-5-6-14-25(20(17)22(27)31-2)15-10-12-16(13-11-15)32(28,29)24-19-9-4-3-8-18(19)23/h3-14,24H,1-2H3
InChIKeyWYTZJTNKEASKIT-UHFFFAOYSA-N
XLogP3.12
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650697
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650036
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(2-fluoro-6-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168649797
N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 711138
dimethyl 1-[4-(1-phenylethylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646918
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-[4-(phenylmethoxycarbonylamino)phenyl]azepine-2,3-dicarboxylate
CID 168650210
dimethyl 1-[2-(3,5-difluorophenyl)phenyl]azepine-2,3-dicarboxylate
CID 168650129

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168649004) is dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WYTZJTNKEASKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O6S/c1-30-21(26)17-7-5-6-14-25(20(17)22(27)31-2)15-10-12-16(13-11-15)32(28,29)24-19-9-4-3-8-18(19)23/h3-14,24H,1-2H3.
What are the key properties of dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).