dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate

C20H22N2O6S — CID 168569316

IUPACdimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)C(=O)OC
InChIInChI=1S/C20H22N2O6S/c1-13-5-6-14(2)17(11-13)22-29(25,26)16-9-7-15(8-10-16)21-18(20(24)28-4)12-19(23)27-3/h5-12,21-22H,1-4H3/b18-12+
InChIKeyRXBXYACCCYDAEZ-LDADJPATSA-N
MW418.47 g/mol
LogP2.75
Rot. Bonds7

About dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate (PubChem CID 168569316) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
PubChem CID168569316
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namedimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)C(=O)OC
InChIInChI=1S/C20H22N2O6S/c1-13-5-6-14(2)17(11-13)22-29(25,26)16-9-7-15(8-10-16)21-18(20(24)28-4)12-19(23)27-3/h5-12,21-22H,1-4H3/b18-12+
InChIKeyRXBXYACCCYDAEZ-LDADJPATSA-N
XLogP2.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
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-[4-(diaminomethylideneamino)sulfonylanilino]but-2-enedioate
CID 168565933
2-(3,5-dimethylphenoxy)-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 21173375
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
CID 168565971
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
pentyl N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]carbamate
CID 2247161
dimethyl (E)-2-[4-[di(propan-2-yl)sulfamoyl]anilino]but-2-enedioate
CID 168569517
N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]furan-2-carboxamide
CID 648040

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate (CID 168569316) is dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate?
The InChIKey is RXBXYACCCYDAEZ-LDADJPATSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-13-5-6-14(2)17(11-13)22-29(25,26)16-9-7-15(8-10-16)21-18(20(24)28-4)12-19(23)27-3/h5-12,21-22H,1-4H3/b18-12+.
What are the key properties of dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate has a molecular weight of 418.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2,5-dimethylphenyl)sulfamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168569316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).