methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate

C20H22N2O6S — CID 8838661

IUPACmethyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-22(2)29(25,26)16-10-11-18(27-3)17(13-16)21-19(23)12-7-14-5-8-15(9-6-14)20(24)28-4/h5-13H,1-4H3,(H,21,23)/b12-7+
InChIKeyZRVIWCMAXPOXEN-KPKJPENVSA-N
MW418.47 g/mol
LogP2.38
Rot. Bonds7

About methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 8838661) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
PubChem CID8838661
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1
InChIInChI=1S/C20H22N2O6S/c1-22(2)29(25,26)16-10-11-18(27-3)17(13-16)21-19(23)12-7-14-5-8-15(9-6-14)20(24)28-4/h5-13H,1-4H3,(H,21,23)/b12-7+
InChIKeyZRVIWCMAXPOXEN-KPKJPENVSA-N
XLogP2.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
(E)-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6043889
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 16562986
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3,4-dimethoxybenzamide
CID 7921753
4-[(E)-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300754
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-4-fluorobenzamide
CID 7750677
(E)-3-(2,5-dimethoxyphenyl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]prop-2-enamide
CID 7689072
methyl 3-[[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamoyl]-5-nitrobenzoate
CID 18209003
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8917840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate (CID 8838661) is methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is ZRVIWCMAXPOXEN-KPKJPENVSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-22(2)29(25,26)16-10-11-18(27-3)17(13-16)21-19(23)12-7-14-5-8-15(9-6-14)20(24)28-4/h5-13H,1-4H3,(H,21,23)/b12-7+.
What are the key properties of methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[5-(dimethylsulfamoyl)-2-methoxyanilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8838661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).