(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C17H16N2O5S — CID 31223315

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O5S/c1-25(21,22)19-13-5-2-12(3-6-13)4-9-17(20)18-14-7-8-15-16(10-14)24-11-23-15/h2-10,19H,11H2,1H3,(H,18,20)/b9-4+
InChIKeySTTNWVZMQFKYKZ-RUDMXATFSA-N
MW360.39 g/mol
LogP2.44
Rot. Bonds5

About (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 31223315) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID31223315
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O5S/c1-25(21,22)19-13-5-2-12(3-6-13)4-9-17(20)18-14-7-8-15-16(10-14)24-11-23-15/h2-10,19H,11H2,1H3,(H,18,20)/b9-4+
InChIKeySTTNWVZMQFKYKZ-RUDMXATFSA-N
XLogP2.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.44
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-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylprop-2-enamide
CID 732540
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
(E)-3-(4-cyclopropylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 10149765
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551622
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
(E)-N-(1,3-benzodioxol-5-yl)-3-[5-[[methyl(methylsulfonyl)amino]methyl]furan-2-yl]prop-2-enamide
CID 92671378

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 31223315) is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is STTNWVZMQFKYKZ-RUDMXATFSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-25(21,22)19-13-5-2-12(3-6-13)4-9-17(20)18-14-7-8-15-16(10-14)24-11-23-15/h2-10,19H,11H2,1H3,(H,18,20)/b9-4+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 360.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 31223315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).