(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C17H14N2O7S — CID 9072331

IUPAC(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C17H14N2O7S/c1-27(23,24)13-4-2-3-12(8-13)18-17(20)6-5-11-7-15-16(26-10-25-15)9-14(11)19(21)22/h2-9H,10H2,1H3,(H,18,20)/b6-5+
InChIKeyZZNGHJMUNHYSRU-AATRIKPKSA-N
MW390.37 g/mol
LogP2.38
Rot. Bonds5

About (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9072331) has the molecular formula C17H14N2O7S and a molecular weight of 390.37 g/mol. Its IUPAC name is (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9072331
Molecular FormulaC17H14N2O7S
Molecular Weight390.37 g/mol
Exact Mass390.05
IUPAC Name(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1
InChIInChI=1S/C17H14N2O7S/c1-27(23,24)13-4-2-3-12(8-13)18-17(20)6-5-11-7-15-16(26-10-25-15)9-14(11)19(21)22/h2-9H,10H2,1H3,(H,18,20)/b6-5+
InChIKeyZZNGHJMUNHYSRU-AATRIKPKSA-N
XLogP2.38
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide 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

(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 27334931
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716595
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-N-[3-(cyclopropylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24582350
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9072331) is (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is CS(=O)(=O)c1cccc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1.
What is the InChIKey of (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is ZZNGHJMUNHYSRU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H14N2O7S/c1-27(23,24)13-4-2-3-12(8-13)18-17(20)6-5-11-7-15-16(26-10-25-15)9-14(11)19(21)22/h2-9H,10H2,1H3,(H,18,20)/b6-5+.
What are the key properties of (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 390.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9072331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).