dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate

C20H22N2O7S — CID 168568435

IUPACdimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O7S/c1-4-29-16-9-5-15(6-10-16)22-30(25,26)17-11-7-14(8-12-17)21-18(20(24)28-3)13-19(23)27-2/h5-13,21-22H,4H2,1-3H3/b18-13+
InChIKeyRDKKSQRVNDFVJD-QGOAFFKASA-N
MW434.47 g/mol
LogP2.53
Rot. Bonds9

About dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate (PubChem CID 168568435) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
PubChem CID168568435
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Namedimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)cc1
InChIInChI=1S/C20H22N2O7S/c1-4-29-16-9-5-15(6-10-16)22-30(25,26)17-11-7-14(8-12-17)21-18(20(24)28-3)13-19(23)27-2/h5-13,21-22H,4H2,1-3H3/b18-13+
InChIKeyRDKKSQRVNDFVJD-QGOAFFKASA-N
XLogP2.53
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.53
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

N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167768510
ethyl N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamate
CID 17147479
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-2,2,2-trifluoroacetamide
CID 1013172
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
dimethyl (E)-2-[4-(cyclopropylsulfamoyl)anilino]but-2-enedioate
CID 168570251
4-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
4-ethoxy-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 4948543
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate (CID 168568435) is dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate is CCOc1ccc(NS(=O)(=O)c2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2)cc1.
What is the InChIKey of dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate?
The InChIKey is RDKKSQRVNDFVJD-QGOAFFKASA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-4-29-16-9-5-15(6-10-16)22-30(25,26)17-11-7-14(8-12-17)21-18(20(24)28-3)13-19(23)27-2/h5-13,21-22H,4H2,1-3H3/b18-13+.
What are the key properties of dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate has a molecular weight of 434.47 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate is sourced from PubChem (CID 168568435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).