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

C23H26N2O7S — CID 168650697

IUPACdimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C=CC=C1
InChIInChI=1S/C23H26N2O7S/c1-23(13-5-6-14-23)22(28)24-33(29,30)17-11-9-16(10-12-17)25-15-7-4-8-18(20(26)31-2)19(25)21(27)32-3/h4,7-12,15H,5-6,13-14H2,1-3H3,(H,24,28)
InChIKeyHREXMVJHYKJHGS-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.56
Rot. Bonds6

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

dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650697) has the molecular formula C23H26N2O7S and a molecular weight of 474.54 g/mol. Its IUPAC name is dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168650697
Molecular FormulaC23H26N2O7S
Molecular Weight474.54 g/mol
Exact Mass474.15
IUPAC Namedimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C=CC=C1
InChIInChI=1S/C23H26N2O7S/c1-23(13-5-6-14-23)22(28)24-33(29,30)17-11-9-16(10-12-17)25-15-7-4-8-18(20(26)31-2)19(25)21(27)32-3/h4,7-12,15H,5-6,13-14H2,1-3H3,(H,24,28)
InChIKeyHREXMVJHYKJHGS-UHFFFAOYSA-N
XLogP2.56
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-[(2-fluorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168649004
dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648213
dimethyl 1-[4-[(1-oxidopyridin-1-ium-3-carbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650036
dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168648999
dimethyl 1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylazepine-2,3-dicarboxylate
CID 168650715
dimethyl 6-amino-5-cyano-1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645842
N-(4-bromophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
CID 13027906
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647412
dimethyl 1-[3-(methanesulfonamido)-4-methylphenyl]azepine-2,3-dicarboxylate
CID 168646657
dimethyl 1-[4-(3-methoxycarbonylpyrazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647045
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate (CID 168650697) is dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NC(=O)C3(C)CCCC3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is HREXMVJHYKJHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O7S/c1-23(13-5-6-14-23)22(28)24-33(29,30)17-11-9-16(10-12-17)25-15-7-4-8-18(20(26)31-2)19(25)21(27)32-3/h4,7-12,15H,5-6,13-14H2,1-3H3,(H,24,28).
What are the key properties of dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 474.54 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).