(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

C16H14N2O5S — CID 742820

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(20,21)13-5-3-12(4-6-13)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)(H2,17,20,21)/b8-2+
InChIKeyLRCWUTPQIFNZRP-KRXBUXKQSA-N
MW346.36 g/mol
LogP1.71
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 742820) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID742820
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESNS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(20,21)13-5-3-12(4-6-13)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)(H2,17,20,21)/b8-2+
InChIKeyLRCWUTPQIFNZRP-KRXBUXKQSA-N
XLogP1.71
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.71
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

(2E)-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1294363
(E)-2-cyano-N-(4-sulfamoylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8281641
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371280
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
CID 155521462
N-[5-(aminosulfonyl)-2-methylphenyl]-3-(1,3-benzodioxol-5-yl)acrylamide
CID 5737082
(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 742826
2-Methoxy-5-[(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl 4-(acetylamino)benzenesulfonate
CID 2163119
N-{4-[(1,3-benzodioxol-5-ylmethyl)sulfamoyl]phenyl}acetamide
CID 733023
1-[4-(Pyrrolidine-1-sulfonyl)-phenyl]-piperidine-4-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 656345
(E)-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 922062
(2E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070919
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070928

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 742820) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is LRCWUTPQIFNZRP-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H14N2O5S/c17-24(20,21)13-5-3-12(4-6-13)18-16(19)8-2-11-1-7-14-15(9-11)23-10-22-14/h1-9H,10H2,(H,18,19)(H2,17,20,21)/b8-2+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 346.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 742820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).