(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

C18H17NO7S — CID 1106102

IUPAC(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO7S/c1-24-15-6-2-12(4-7-18(20)21)9-17(15)27(22,23)19-10-13-3-5-14-16(8-13)26-11-25-14/h2-9,19H,10-11H2,1H3,(H,20,21)/b7-4+
InChIKeyGQGFWRYBJQPYJK-QPJJXVBHSA-N
MW391.40 g/mol
LogP2.00
Rot. Bonds7

About (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid

(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 1106102) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
PubChem CID1106102
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO7S/c1-24-15-6-2-12(4-7-18(20)21)9-17(15)27(22,23)19-10-13-3-5-14-16(8-13)26-11-25-14/h2-9,19H,10-11H2,1H3,(H,20,21)/b7-4+
InChIKeyGQGFWRYBJQPYJK-QPJJXVBHSA-N
XLogP2.00
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid 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

N-(1,3-Benzodioxol-5-ylmethyl)-4-fluorobenzenesulfonamide
CID 591049
N-(1,3-benzodioxol-5-ylmethyl)-3-fluorobenzenesulfonamide
CID 852223
(2E)-3-[3-(benzylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 681547
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
N-(1,3-benzodioxol-5-ylmethyl)-2,4,6-trimethylbenzenesulfonamide
CID 784805
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzenesulfonamide
CID 794476
N-(1,3-benzodioxol-5-ylmethyl)-4-isopropylbenzenesulfonamide
CID 802230
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzenesulfonamide
CID 844110
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-3-methylbenzenesulfonamide
CID 892399
(E)-3-[3,4-dimethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 5730441
(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-(((1,3-Dioxaindan-5-yl)methyl)sulfamoyl)benzoic acid
CID 2412063

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid (CID 1106102) is (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is GQGFWRYBJQPYJK-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-24-15-6-2-12(4-7-18(20)21)9-17(15)27(22,23)19-10-13-3-5-14-16(8-13)26-11-25-14/h2-9,19H,10-11H2,1H3,(H,20,21)/b7-4+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid?
(E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 391.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 1106102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).