(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid

C22H23NO6S — CID 2445224

IUPAC(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1OC
InChIInChI=1S/C22H23NO6S/c1-28-19-14-16(8-9-21(24)25)15-20(22(19)29-2)30(26,27)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/b9-8+
InChIKeyLTEIMUAKOMMYRS-CMDGGOBGSA-N
MW429.49 g/mol
LogP3.28
Rot. Bonds7

About (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid

(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid (PubChem CID 2445224) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
PubChem CID2445224
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1OC
InChIInChI=1S/C22H23NO6S/c1-28-19-14-16(8-9-21(24)25)15-20(22(19)29-2)30(26,27)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/b9-8+
InChIKeyLTEIMUAKOMMYRS-CMDGGOBGSA-N
XLogP3.28
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(E)-2-carboxyethenyl]-2,3-dimethoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 1336428
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8795280
methyl (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoate
CID 47081365
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
CID 53027672
(E)-3-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]prop-2-enoate
CID 2445207
3-[3-(4-acetylpiperazin-1-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 71902676
(E)-3-[3,4-dimethoxy-5-[3-(2-oxopyrrolidin-1-yl)propylsulfamoyl]phenyl]prop-2-enoic acid
CID 2473312
(E)-3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]prop-2-enoic acid
CID 67010298
2-oxopropyl 3-[3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethoxyphenyl]prop-2-enoate
CID 3893951
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200354
(E)-3-[3,4-dimethoxy-5-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2086855
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 9201424

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid (CID 2445224) is (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1OC.
What is the InChIKey of (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid?
The InChIKey is LTEIMUAKOMMYRS-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-28-19-14-16(8-9-21(24)25)15-20(22(19)29-2)30(26,27)23-12-10-18(11-13-23)17-6-4-3-5-7-17/h3-10,14-15H,11-13H2,1-2H3,(H,24,25)/b9-8+.
What are the key properties of (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid?
(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid has a molecular weight of 429.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 2445224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).