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

C17H15NO6S — CID 1325129

IUPAC(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO6S/c1-11-2-3-12(4-7-17(19)20)8-16(11)25(21,22)18-13-5-6-14-15(9-13)24-10-23-14/h2-9,18H,10H2,1H3,(H,19,20)/b7-4+
InChIKeyNUWGJRVRNFNVFT-QPJJXVBHSA-N
MW361.38 g/mol
LogP2.62
Rot. Bonds5

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

(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid (PubChem CID 1325129) has the molecular formula C17H15NO6S and a molecular weight of 361.38 g/mol. Its IUPAC name is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid
PubChem CID1325129
Molecular FormulaC17H15NO6S
Molecular Weight361.38 g/mol
Exact Mass361.06
IUPAC Name(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO6S/c1-11-2-3-12(4-7-17(19)20)8-16(11)25(21,22)18-13-5-6-14-15(9-13)24-10-23-14/h2-9,18H,10H2,1H3,(H,19,20)/b7-4+
InChIKeyNUWGJRVRNFNVFT-QPJJXVBHSA-N
XLogP2.62
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.62
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

4-acetyl-N-(1,3-benzodioxol-5-yl)benzenesulfonamide
CID 2486492
(E)-3-[3-[(3,4-dimethoxyphenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 9969900
(E)-3-[3-(Benzo[1,3]dioxol-5-ylsulfamoyl)-4-methoxy-phenyl]-acrylic acid
CID 1325325
3-((1,3-Dioxaindan-5-yl)sulfamoyl)benzoic acid
CID 2161805
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2527080
N-(1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 2117083
N-(1,3-benzodioxol-5-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 975684
5-(1,3-Benzodioxol-5-ylsulfamoyl)-2-methoxybenzoic acid
CID 1325582
N-(1,3-benzodioxol-5-yl)-4-methylbenzenesulfonamide
CID 774092
N-1,3-benzodioxol-5-yl-2-methoxy-5-methylbenzenesulfonamide
CID 2219535
N-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 2486047
3-(1,3-Benzodioxol-5-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 4806589

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid (CID 1325129) is (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid?
The InChIKey is NUWGJRVRNFNVFT-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15NO6S/c1-11-2-3-12(4-7-17(19)20)8-16(11)25(21,22)18-13-5-6-14-15(9-13)24-10-23-14/h2-9,18H,10H2,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid has a molecular weight of 361.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 1325129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).