N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

C24H20N2O6S — CID 1224198

IUPACN-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C24H20N2O6S/c1-16(27)17-3-2-4-20(13-17)26-33(29,30)21-8-6-19(7-9-21)25-12-11-22(28)18-5-10-23-24(14-18)32-15-31-23/h2-14,25-26H,15H2,1H3/b12-11+
InChIKeyDMIIDXSDAPTVHQ-VAWYXSNFSA-N
MW464.50 g/mol
LogP4.23
Rot. Bonds8

About N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide

N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (PubChem CID 1224198) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
PubChem CID1224198
Molecular FormulaC24H20N2O6S
Molecular Weight464.50 g/mol
Exact Mass464.10
IUPAC NameN-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
SMILESCC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1
InChIInChI=1S/C24H20N2O6S/c1-16(27)17-3-2-4-20(13-17)26-33(29,30)21-8-6-19(7-9-21)25-12-11-22(28)18-5-10-23-24(14-18)32-15-31-23/h2-14,25-26H,15H2,1H3/b12-11+
InChIKeyDMIIDXSDAPTVHQ-VAWYXSNFSA-N
XLogP4.23
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[[(Z)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]phenyl]benzenesulfonamide
CID 5443230
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-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoro-3-methylanilino)prop-2-en-1-one
CID 51045640
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
(Z)-3-(3-acetylanilino)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 5350578

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The IUPAC name of N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide (CID 1224198) is N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc4c(c3)OCO4)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
The InChIKey is DMIIDXSDAPTVHQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-16(27)17-3-2-4-20(13-17)26-33(29,30)21-8-6-19(7-9-21)25-12-11-22(28)18-5-10-23-24(14-18)32-15-31-23/h2-14,25-26H,15H2,1H3/b12-11+.
What are the key properties of N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide?
N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide has a molecular weight of 464.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-[[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide is sourced from PubChem (CID 1224198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).