dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate

C18H24N2O7S — CID 168570463

IUPACdimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)C(=O)OC
InChIInChI=1S/C18H24N2O7S/c1-12-10-20(11-13(2)27-12)28(23,24)15-7-5-14(6-8-15)19-16(18(22)26-4)9-17(21)25-3/h5-9,12-13,19H,10-11H2,1-4H3/b16-9+
InChIKeyCRRQDQLBSLBBOZ-CXUHLZMHSA-N
MW412.46 g/mol
LogP1.13
Rot. Bonds6

About dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate

dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate (PubChem CID 168570463) has the molecular formula C18H24N2O7S and a molecular weight of 412.46 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
PubChem CID168570463
Molecular FormulaC18H24N2O7S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Namedimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)C(=O)OC
InChIInChI=1S/C18H24N2O7S/c1-12-10-20(11-13(2)27-12)28(23,24)15-7-5-14(6-8-15)19-16(18(22)26-4)9-17(21)25-3/h5-9,12-13,19H,10-11H2,1-4H3/b16-9+
InChIKeyCRRQDQLBSLBBOZ-CXUHLZMHSA-N
XLogP1.13
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51152560
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
methyl 2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]acetate
CID 129488504
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-hydroxyphenyl)benzamide
CID 94696380
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]furan-3-carboxamide
CID 27018677
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(4-sulfamoylphenyl)benzamide
CID 2326585
methyl 4-[[2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]oxyacetyl]amino]benzoate
CID 42967897
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
N-[4-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]sulfonylphenyl]acetamide
CID 43063026
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate (CID 168570463) is dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate?
The InChIKey is CRRQDQLBSLBBOZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H24N2O7S/c1-12-10-20(11-13(2)27-12)28(23,24)15-7-5-14(6-8-15)19-16(18(22)26-4)9-17(21)25-3/h5-9,12-13,19H,10-11H2,1-4H3/b16-9+.
What are the key properties of dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate?
dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate has a molecular weight of 412.46 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(2,6-dimethylmorpholin-4-yl)sulfonylanilino]but-2-enedioate is sourced from PubChem (CID 168570463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).