(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide

C24H22N2O5S — CID 55349221

IUPAC(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C24H22N2O5S/c1-17-3-2-4-18(15-17)5-12-24(27)25-19-6-8-20(9-7-19)26-32(28,29)21-10-11-22-23(16-21)31-14-13-30-22/h2-12,15-16,26H,13-14H2,1H3,(H,25,27)/b12-5+
InChIKeyRZDCWHPCPDJTOT-LFYBBSHMSA-N
MW450.52 g/mol
LogP4.22
Rot. Bonds6

About (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide

(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide (PubChem CID 55349221) has the molecular formula C24H22N2O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
PubChem CID55349221
Molecular FormulaC24H22N2O5S
Molecular Weight450.52 g/mol
Exact Mass450.12
IUPAC Name(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C24H22N2O5S/c1-17-3-2-4-18(15-17)5-12-24(27)25-19-6-8-20(9-7-19)26-32(28,29)21-10-11-22-23(16-21)31-14-13-30-22/h2-12,15-16,26H,13-14H2,1H3,(H,25,27)/b12-5+
InChIKeyRZDCWHPCPDJTOT-LFYBBSHMSA-N
XLogP4.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-methylphenyl)prop-2-enamide
CID 26712317
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(3-methylphenoxy)acetamide
CID 46520435
N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 1329810
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 26863375
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
(E)-3-(3-chlorophenyl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 1220149
3-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)prop-2-enamide
CID 71894493
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
(2R)-2-acetamido-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-methylbutanamide
CID 40954178
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide (CID 55349221) is (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1.
What is the InChIKey of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is RZDCWHPCPDJTOT-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H22N2O5S/c1-17-3-2-4-18(15-17)5-12-24(27)25-19-6-8-20(9-7-19)26-32(28,29)21-10-11-22-23(16-21)31-14-13-30-22/h2-12,15-16,26H,13-14H2,1H3,(H,25,27)/b12-5+.
What are the key properties of (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 450.52 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 55349221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).