dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate

C14H18N2O7S — CID 168565971

IUPACdimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NS(C)(=O)=O)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H18N2O7S/c1-21-12-7-9(5-6-10(12)16-24(4,19)20)15-11(14(18)23-3)8-13(17)22-2/h5-8,15-16H,1-4H3/b11-8+
InChIKeyDAUGEDDYSMQNBT-DHZHZOJOSA-N
MW358.37 g/mol
LogP0.71
Rot. Bonds7

About dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate

dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate (PubChem CID 168565971) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
PubChem CID168565971
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Namedimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NS(C)(=O)=O)c(OC)c1)C(=O)OC
InChIInChI=1S/C14H18N2O7S/c1-21-12-7-9(5-6-10(12)16-24(4,19)20)15-11(14(18)23-3)8-13(17)22-2/h5-8,15-16H,1-4H3/b11-8+
InChIKeyDAUGEDDYSMQNBT-DHZHZOJOSA-N
XLogP0.71
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.71
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-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
dimethyl (E)-2-[4-(difluoromethoxy)-3-methoxyanilino]but-2-enedioate
CID 168566189
dimethyl (E)-2-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168569731
dimethyl (E)-2-(3-ethynyl-4-methoxyanilino)but-2-enedioate
CID 168569164
2-bromo-2,2-difluoro-N-[4-(methanesulfonamido)-3-methoxyphenyl]acetamide
CID 51132083
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
dimethyl (E)-2-[3-(2,2-difluoroethoxy)-4-methoxyanilino]but-2-enedioate
CID 168567761
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
2-amino-N-[4-(methanesulfonamido)-3-methoxyphenyl]-2-methylpropanamide;hydrochloride
CID 119282644
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate (CID 168565971) is dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NS(C)(=O)=O)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate?
The InChIKey is DAUGEDDYSMQNBT-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-21-12-7-9(5-6-10(12)16-24(4,19)20)15-11(14(18)23-3)8-13(17)22-2/h5-8,15-16H,1-4H3/b11-8+.
What are the key properties of dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate?
dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate has a molecular weight of 358.37 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-(methanesulfonamido)-3-methoxyanilino]but-2-enedioate is sourced from PubChem (CID 168565971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).