dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate

C22H31N3O8S — CID 168568765

IUPACdimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H31N3O8S/c1-22(2,3)33-21(28)25-12-10-15(11-13-25)24-34(29,30)18-9-7-6-8-16(18)23-17(20(27)32-5)14-19(26)31-4/h6-9,14-15,23-24H,10-13H2,1-5H3/b17-14+
InChIKeyRBKMWKITIUJKBN-SAPNQHFASA-N
MW497.57 g/mol
LogP2.01
Rot. Bonds7

About dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate (PubChem CID 168568765) has the molecular formula C22H31N3O8S and a molecular weight of 497.57 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
PubChem CID168568765
Molecular FormulaC22H31N3O8S
Molecular Weight497.57 g/mol
Exact Mass497.18
IUPAC Namedimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C22H31N3O8S/c1-22(2,3)33-21(28)25-12-10-15(11-13-25)24-34(29,30)18-9-7-6-8-16(18)23-17(20(27)32-5)14-19(26)31-4/h6-9,14-15,23-24H,10-13H2,1-5H3/b17-14+
InChIKeyRBKMWKITIUJKBN-SAPNQHFASA-N
XLogP2.01
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168568701
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
CID 168567730
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169345004
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
methyl 4-[(2-methylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 110821806
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate (CID 168568765) is dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate?
The InChIKey is RBKMWKITIUJKBN-SAPNQHFASA-N. The full InChI is InChI=1S/C22H31N3O8S/c1-22(2,3)33-21(28)25-12-10-15(11-13-25)24-34(29,30)18-9-7-6-8-16(18)23-17(20(27)32-5)14-19(26)31-4/h6-9,14-15,23-24H,10-13H2,1-5H3/b17-14+.
What are the key properties of dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate has a molecular weight of 497.57 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168568765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).