4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide

C21H26N2O5S — CID 51045846

IUPAC4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)18-10-8-17(9-11-18)22-14-13-19(24)16-7-12-20(27-3)21(15-16)28-4/h7-15,22H,5-6H2,1-4H3/b14-13+
InChIKeyPMLIRAZPQULGEF-BUHFOSPRSA-N
MW418.52 g/mol
LogP3.54
Rot. Bonds10

About 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide

4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 51045846) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID51045846
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)18-10-8-17(9-11-18)22-14-13-19(24)16-7-12-20(27-3)21(15-16)28-4/h7-15,22H,5-6H2,1-4H3/b14-13+
InChIKeyPMLIRAZPQULGEF-BUHFOSPRSA-N
XLogP3.54
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.54
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)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-methylbenzamide
CID 100701493
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
3-chloro-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 100560021
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
4-(diethylsulfamoyl)-N-[3-(difluoromethoxy)-4-methoxyphenyl]benzamide
CID 31398138
(Z)-3-(3-chloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 98392202
1-[[4-(diethylsulfamoyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38168942

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide (CID 51045846) is 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is PMLIRAZPQULGEF-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-5-23(6-2)29(25,26)18-10-8-17(9-11-18)22-14-13-19(24)16-7-12-20(27-3)21(15-16)28-4/h7-15,22H,5-6H2,1-4H3/b14-13+.
What are the key properties of 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide?
4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 51045846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).