(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

C16H21NO5S — CID 737341

IUPAC(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C16H21NO5S/c1-12-7-9-17(10-8-12)23(20,21)15-11-13(4-6-16(18)19)3-5-14(15)22-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-4+
InChIKeyIHDYBRFHBGJXHU-GQCTYLIASA-N
MW339.41 g/mol
LogP2.21
Rot. Bonds5

About (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid

(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (PubChem CID 737341) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
PubChem CID737341
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C16H21NO5S/c1-12-7-9-17(10-8-12)23(20,21)15-11-13(4-6-16(18)19)3-5-14(15)22-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-4+
InChIKeyIHDYBRFHBGJXHU-GQCTYLIASA-N
XLogP2.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid (CID 737341) is (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
The InChIKey is IHDYBRFHBGJXHU-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO5S/c1-12-7-9-17(10-8-12)23(20,21)15-11-13(4-6-16(18)19)3-5-14(15)22-2/h3-6,11-12H,7-10H2,1-2H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid?
(E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid has a molecular weight of 339.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(4-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid is sourced from PubChem (CID 737341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).