dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate

C22H28N2O6S — CID 56541841

IUPACdimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H28N2O6S/c1-15(16-9-7-6-8-10-16)24-22(2,3)14-23-31(27,28)19-12-17(20(25)29-4)11-18(13-19)21(26)30-5/h6-13,15,23-24H,14H2,1-5H3
InChIKeyUMBQCFVNYTXSJC-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.67
Rot. Bonds9

About dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate (PubChem CID 56541841) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
PubChem CID56541841
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namedimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H28N2O6S/c1-15(16-9-7-6-8-10-16)24-22(2,3)14-23-31(27,28)19-12-17(20(25)29-4)11-18(13-19)21(26)30-5/h6-13,15,23-24H,14H2,1-5H3
InChIKeyUMBQCFVNYTXSJC-UHFFFAOYSA-N
XLogP2.67
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541636
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
4-ethyl-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541912
N-[2-methyl-2-(1-phenylethylamino)propyl]-2-methylsulfonylbenzenesulfonamide
CID 56541430
4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541530
dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119989930
methyl 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 66170749
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
CID 56541434
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
CID 65113181
methyl 3-methylsulfonyloxy-5-(1-phenylethylcarbamoyl)benzoate
CID 91468652
2-methyl-2-(1-phenylethylamino)propan-1-ol
CID 60720568

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate (CID 56541841) is dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1.
What is the InChIKey of dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate?
The InChIKey is UMBQCFVNYTXSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15(16-9-7-6-8-10-16)24-22(2,3)14-23-31(27,28)19-12-17(20(25)29-4)11-18(13-19)21(26)30-5/h6-13,15,23-24H,14H2,1-5H3.
What are the key properties of dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate has a molecular weight of 448.54 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 56541841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).