(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid

C18H17NO4S — CID 10783585

IUPAC(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
SMILESCN(c1cccc(/C=C/C=C/C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-19(24(22,23)17-11-3-2-4-12-17)16-10-7-9-15(14-16)8-5-6-13-18(20)21/h2-14H,1H3,(H,20,21)/b8-5+,13-6+
InChIKeyUCUYZHRDUILPDB-NYNNJMMMSA-N
MW343.40 g/mol
LogP3.17
Rot. Bonds6

About (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid

(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid (PubChem CID 10783585) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
PubChem CID10783585
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid
SMILESCN(c1cccc(/C=C/C=C/C(=O)O)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H17NO4S/c1-19(24(22,23)17-11-3-2-4-12-17)16-10-7-9-15(14-16)8-5-6-13-18(20)21/h2-14H,1H3,(H,20,21)/b8-5+,13-6+
InChIKeyUCUYZHRDUILPDB-NYNNJMMMSA-N
XLogP3.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid (CID 10783585) is (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid is CN(c1cccc(/C=C/C=C/C(=O)O)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid?
The InChIKey is UCUYZHRDUILPDB-NYNNJMMMSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-19(24(22,23)17-11-3-2-4-12-17)16-10-7-9-15(14-16)8-5-6-13-18(20)21/h2-14H,1H3,(H,20,21)/b8-5+,13-6+.
What are the key properties of (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid?
(2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid has a molecular weight of 343.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[3-[benzenesulfonyl(methyl)amino]phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 10783585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).