dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate

C21H24N2O7S — CID 168648999

IUPACdimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C=CC=C1
InChIInChI=1S/C21H24N2O7S/c1-28-20(24)18-7-3-4-12-23(19(18)21(25)29-2)15-8-10-17(11-9-15)31(26,27)22-14-16-6-5-13-30-16/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3
InChIKeyCYPRSJQMJXOBND-UHFFFAOYSA-N
MW448.50 g/mol
LogP1.63
Rot. Bonds7

About dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648999) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648999
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Namedimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C=CC=C1
InChIInChI=1S/C21H24N2O7S/c1-28-20(24)18-7-3-4-12-23(19(18)21(25)29-2)15-8-10-17(11-9-15)31(26,27)22-14-16-6-5-13-30-16/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3
InChIKeyCYPRSJQMJXOBND-UHFFFAOYSA-N
XLogP1.63
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 1-[4-[(1-methylcyclopentanecarbonyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168650697
dimethyl 1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]azepine-2,3-dicarboxylate
CID 168648213
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
3-oxobutan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42988391
4-(oxolan-2-ylmethylsulfamoyl)-N-pyrrolidin-3-ylbenzamide
CID 119450353
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate (CID 168648999) is dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is CYPRSJQMJXOBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-28-20(24)18-7-3-4-12-23(19(18)21(25)29-2)15-8-10-17(11-9-15)31(26,27)22-14-16-6-5-13-30-16/h3-4,7-12,16,22H,5-6,13-14H2,1-2H3.
What are the key properties of dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 448.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).