(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide

C25H26N2O4S — CID 17227042

IUPAC(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-4-31-23-12-6-20(7-13-23)8-16-25(28)26-21-10-14-24(15-11-21)32(29,30)27-22-9-5-18(2)19(3)17-22/h5-17,27H,4H2,1-3H3,(H,26,28)/b16-8+
InChIKeyOGZOHUBCMZZHEP-LZYBPNLTSA-N
MW450.56 g/mol
LogP5.15
Rot. Bonds8

About (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide

(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17227042) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17227042
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C25H26N2O4S/c1-4-31-23-12-6-20(7-13-23)8-16-25(28)26-21-10-14-24(15-11-21)32(29,30)27-22-9-5-18(2)19(3)17-22/h5-17,27H,4H2,1-3H3,(H,26,28)/b16-8+
InChIKeyOGZOHUBCMZZHEP-LZYBPNLTSA-N
XLogP5.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6128596
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26657138
(E)-3-(4-cyanophenyl)-N-[3-[(4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]prop-2-enamide
CID 26852058
(E)-3-(4-ethoxyphenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141198
ethyl 4-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]-4-oxobut-2-enoate
CID 3367532
(E)-N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227386
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 4194050
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167768510
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674
3-(4-butoxyphenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]prop-2-enamide
CID 2792103

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide (CID 17227042) is (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is OGZOHUBCMZZHEP-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-4-31-23-12-6-20(7-13-23)8-16-25(28)26-21-10-14-24(15-11-21)32(29,30)27-22-9-5-18(2)19(3)17-22/h5-17,27H,4H2,1-3H3,(H,26,28)/b16-8+.
What are the key properties of (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 450.56 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).