N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide

C20H21Cl2N3O4S — CID 18860092

IUPACN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21Cl2N3O4S/c1-20(2,3)19(27)25-17(11-14-15(21)5-4-6-16(14)22)18(26)24-12-7-9-13(10-8-12)30(23,28)29/h4-11H,1-3H3,(H,24,26)(H,25,27)(H2,23,28,29)/b17-11+
InChIKeyAAVONLAAUWUVPG-GZTJUZNOSA-N
MW470.38 g/mol
LogP3.78
Rot. Bonds5

About N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18860092) has the molecular formula C20H21Cl2N3O4S and a molecular weight of 470.38 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18860092
Molecular FormulaC20H21Cl2N3O4S
Molecular Weight470.38 g/mol
Exact Mass469.06
IUPAC NameN-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H21Cl2N3O4S/c1-20(2,3)19(27)25-17(11-14-15(21)5-4-6-16(14)22)18(26)24-12-7-9-13(10-8-12)30(23,28)29/h4-11H,1-3H3,(H,24,26)(H,25,27)(H2,23,28,29)/b17-11+
InChIKeyAAVONLAAUWUVPG-GZTJUZNOSA-N
XLogP3.78
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2,6-dichlorophenyl)-3-(4-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860088
N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860071
N-[(Z)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384817
N'-(2,6-dimethylphenyl)-N-(4-sulfamoylphenyl)oxamide
CID 108508841
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306520
N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859974
2,2,3,3,3-pentafluoro-N-(4-sulfamoylphenyl)propanamide
CID 91742405
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22787146
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384537
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384397
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19305944

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18860092) is N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N/C(=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is AAVONLAAUWUVPG-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4S/c1-20(2,3)19(27)25-17(11-14-15(21)5-4-6-16(14)22)18(26)24-12-7-9-13(10-8-12)30(23,28)29/h4-11H,1-3H3,(H,24,26)(H,25,27)(H2,23,28,29)/b17-11+.
What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 470.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,6-dichlorophenyl)-3-oxo-3-(4-sulfamoylanilino)prop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18860092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).