(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

C15H19NO6S — CID 737343

IUPAC(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCCC2)c1OC
InChIInChI=1S/C15H19NO6S/c1-21-12-9-11(5-6-14(17)18)10-13(15(12)22-2)23(19,20)16-7-3-4-8-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyFOKRLJVWBZPTRA-AATRIKPKSA-N
MW341.39 g/mol
LogP1.59
Rot. Bonds6

About (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 737343) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID737343
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCCC2)c1OC
InChIInChI=1S/C15H19NO6S/c1-21-12-9-11(5-6-14(17)18)10-13(15(12)22-2)23(19,20)16-7-3-4-8-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+
InChIKeyFOKRLJVWBZPTRA-AATRIKPKSA-N
XLogP1.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.59
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

(E)-3-[3,4-dimethoxy-5-(oxolan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 5730441
3-(3-{[(2-Hydroxyethyl)(methyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 737572
3-(3-{[(3-Carboxypropyl)amino]sulfonyl}-4,5-dimethoxyphenyl)acrylic acid
CID 1611610
(E)-3-[3-(cyclopentylsulfamoyl)-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2086847
(E)-3-(4-methoxy-3-((4-methylpiperidin-1-yl)sulfonyl)phenyl)acrylic acid
CID 737341
(2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid
CID 784661
(2E)-3-[4-Methoxy-3-(piperidin-1-ylsulfonyl)phenyl]acrylic acid
CID 805424
3-[3-(1-Azepanylsulfonyl)-4,5-dimethoxyphenyl]acrylic acid
CID 1742164
(2E)-3-{3-[(3-hydroxypropyl)sulfamoyl]-4,5-dimethoxyphenyl}prop-2-enoic acid
CID 1926154
(2E)-3-[3-(dimethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
CID 2493141
(E)-3-[3-[bis(2-methylpropyl)sulfamoyl]-4,5-dimethoxyphenyl]prop-2-enoic acid
CID 2554286
3-[3-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-4,5-dimethoxyphenyl]acrylic acid
CID 1346910

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 737343) is (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N2CCCC2)c1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is FOKRLJVWBZPTRA-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-21-12-9-11(5-6-14(17)18)10-13(15(12)22-2)23(19,20)16-7-3-4-8-16/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(3,4-dimethoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 341.39 g/mol, XLogP of 1.59, 6 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-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 737343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).