dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate

C20H22N2O7S — CID 168569731

IUPACdimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)C(=O)OC
InChIInChI=1S/C20H22N2O7S/c1-13-5-10-18(27-2)16(11-13)22-30(25,26)15-8-6-14(7-9-15)21-17(20(24)29-4)12-19(23)28-3/h5-12,21-22H,1-4H3/b17-12+
InChIKeyZYQWKULALLCNEU-SFQUDFHCSA-N
MW434.47 g/mol
LogP2.45
Rot. Bonds8

About dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate (PubChem CID 168569731) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
PubChem CID168569731
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Namedimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)C(=O)OC
InChIInChI=1S/C20H22N2O7S/c1-13-5-10-18(27-2)16(11-13)22-30(25,26)15-8-6-14(7-9-15)21-17(20(24)29-4)12-19(23)28-3/h5-12,21-22H,1-4H3/b17-12+
InChIKeyZYQWKULALLCNEU-SFQUDFHCSA-N
XLogP2.45
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569316
N-[2-methoxy-5-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 7343262
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
2,3-dimethoxy-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]benzamide
CID 100530709
1-(3-chlorophenyl)-3-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]urea
CID 17052588
2-chloro-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99941336
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
2-(4-chlorophenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 21173686
(E)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 43881759
N-[4-[[(2-methoxy-5-methylphenyl)carbamoylamino]sulfamoyl]phenyl]acetamide
CID 2205372

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate (CID 168569731) is dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate?
The InChIKey is ZYQWKULALLCNEU-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-13-5-10-18(27-2)16(11-13)22-30(25,26)15-8-6-14(7-9-15)21-17(20(24)29-4)12-19(23)28-3/h5-12,21-22H,1-4H3/b17-12+.
What are the key properties of dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate has a molecular weight of 434.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168569731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).