dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate

C18H20N2O6S — CID 168646657

IUPACdimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NS(C)(=O)=O)c2)C=CC=C1
InChIInChI=1S/C18H20N2O6S/c1-12-8-9-13(11-15(12)19-27(4,23)24)20-10-6-5-7-14(17(21)25-2)16(20)18(22)26-3/h5-11,19H,1-4H3
InChIKeyPXYUBHQDAHVQEJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP1.86
Rot. Bonds5

About dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168646657) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
PubChem CID168646657
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namedimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NS(C)(=O)=O)c2)C=CC=C1
InChIInChI=1S/C18H20N2O6S/c1-12-8-9-13(11-15(12)19-27(4,23)24)20-10-6-5-7-14(17(21)25-2)16(20)18(22)26-3/h5-11,19H,1-4H3
InChIKeyPXYUBHQDAHVQEJ-UHFFFAOYSA-N
XLogP1.86
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[4-methyl-3-(2-methylpropanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168649982
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-(1,3-dimethylindol-6-yl)azepine-2,3-dicarboxylate
CID 168648616
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718
dimethyl 1-(1,3-benzodioxol-5-yl)azepine-2,3-dicarboxylate
CID 168650169
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate (CID 168646657) is dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C)c(NS(C)(=O)=O)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is PXYUBHQDAHVQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12-8-9-13(11-15(12)19-27(4,23)24)20-10-6-5-7-14(17(21)25-2)16(20)18(22)26-3/h5-11,19H,1-4H3.
What are the key properties of dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 392.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).