N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide

C22H22Cl2N2O4S — CID 68507910

IUPACN-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide
SMILESC=CCC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(CC)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O4S/c1-3-9-17(22(28)26(4-2)19-13-8-12-18(23)20(19)24)21(27)25-31(29,30)15-14-16-10-6-5-7-11-16/h3,5-8,10-15,17H,1,4,9H2,2H3,(H,25,27)
InChIKeyTWPVXMFLRATNDS-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.66
Rot. Bonds9

About N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide

N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide (PubChem CID 68507910) has the molecular formula C22H22Cl2N2O4S and a molecular weight of 481.40 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide
PubChem CID68507910
Molecular FormulaC22H22Cl2N2O4S
Molecular Weight481.40 g/mol
Exact Mass480.07
IUPAC NameN-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide
SMILESC=CCC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(CC)c1cccc(Cl)c1Cl
InChIInChI=1S/C22H22Cl2N2O4S/c1-3-9-17(22(28)26(4-2)19-13-8-12-18(23)20(19)24)21(27)25-31(29,30)15-14-16-10-6-5-7-11-16/h3,5-8,10-15,17H,1,4,9H2,2H3,(H,25,27)
InChIKeyTWPVXMFLRATNDS-UHFFFAOYSA-N
XLogP4.66
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-prop-2-enyl-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 68510437
N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)-2-[(3-phenylphenyl)methyl]propanediamide
CID 68512049
2-(cyanomethyl)-N-ethyl-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507368
N-ethyl-2-[(4-methoxy-3-nitrophenyl)methyl]-N-phenyl-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68507266
ethyl 2-[[(E)-2-phenylethenyl]sulfonylcarbamoyl]pent-4-ynoate
CID 87479038
2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-N-[(E)-2-phenylethenyl]sulfonylpent-4-enamide
CID 68513097
N-ethyl-N-phenyl-N'-[(E)-2-phenylethenyl]sulfonyl-2-[[1-(1-phenylethyl)pyrazol-4-yl]methyl]propanediamide
CID 68509098
2-[(1-benzylpyrazol-4-yl)methyl]-N,N-diethyl-N'-[(E)-2-phenylethenyl]sulfonylpropanediamide
CID 68513135
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-N'-(2-phenylethenylsulfonyl)propanediamide
CID 68511463
N-(2-phenylethenylsulfonyl)-2-phenylmethoxypropanamide
CID 103598013
methyl N-[(E)-2-phenylethenyl]sulfonylcarbamate
CID 139258056
3-(N-butanoyl-2,3-dichloroanilino)propanoic acid
CID 82320766

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide?
The IUPAC name of N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide (CID 68507910) is N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide is C=CCC(C(=O)NS(=O)(=O)C=Cc1ccccc1)C(=O)N(CC)c1cccc(Cl)c1Cl.
What is the InChIKey of N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide?
The InChIKey is TWPVXMFLRATNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4S/c1-3-9-17(22(28)26(4-2)19-13-8-12-18(23)20(19)24)21(27)25-31(29,30)15-14-16-10-6-5-7-11-16/h3,5-8,10-15,17H,1,4,9H2,2H3,(H,25,27).
What are the key properties of N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide?
N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide has a molecular weight of 481.40 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-N-ethyl-N'-(2-phenylethenylsulfonyl)-2-prop-2-enylpropanediamide is sourced from PubChem (CID 68507910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).