N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide

C22H18N2O5S — CID 5443230

IUPACN-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
SMILESO=C(/C=C\Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O5S/c25-20(16-10-11-21-22(14-16)29-15-28-21)12-13-23-18-8-4-5-9-19(18)24-30(26,27)17-6-2-1-3-7-17/h1-14,23-24H,15H2/b13-12-
InChIKeyUJTQTIBMTJKERB-SEYXRHQNSA-N
MW422.46 g/mol
LogP4.02
Rot. Bonds7

About N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide

N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide (PubChem CID 5443230) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
PubChem CID5443230
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC NameN-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
SMILESO=C(/C=C\Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O5S/c25-20(16-10-11-21-22(14-16)29-15-28-21)12-13-23-18-8-4-5-9-19(18)24-30(26,27)17-6-2-1-3-7-17/h1-14,23-24H,15H2/b13-12-
InChIKeyUJTQTIBMTJKERB-SEYXRHQNSA-N
XLogP4.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-(1,3-benzodioxol-5-yl)-3-(2-hydroxyanilino)prop-2-en-1-one
CID 5345379
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 1224198
4-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 5345483
2-[4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]sulfonylguanidine
CID 2878787
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
N-[2-[[3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 1370056
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-phenylmethoxyanilino)prop-2-en-1-one
CID 51045579
(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(methylamino)-4-nitroanilino]prop-2-en-1-one
CID 5348394
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 51045627
N-[2-(benzenesulfonamido)ethyl]-1,3-benzodioxole-5-carboxamide
CID 108574611

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide (CID 5443230) is N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide is O=C(/C=C\Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide?
The InChIKey is UJTQTIBMTJKERB-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H18N2O5S/c25-20(16-10-11-21-22(14-16)29-15-28-21)12-13-23-18-8-4-5-9-19(18)24-30(26,27)17-6-2-1-3-7-17/h1-14,23-24H,15H2/b13-12-.
What are the key properties of N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide?
N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 5443230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).