(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

C14H17NO5S — CID 784661

IUPAC(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H17NO5S/c1-20-12-6-4-11(5-7-14(16)17)10-13(12)21(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
InChIKeyYYPLTSZGZCLXHC-FNORWQNLSA-N
MW311.36 g/mol
LogP1.58
Rot. Bonds5

About (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid

(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 784661) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID784661
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H17NO5S/c1-20-12-6-4-11(5-7-14(16)17)10-13(12)21(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
InChIKeyYYPLTSZGZCLXHC-FNORWQNLSA-N
XLogP1.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.58
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-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 784661) is (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is YYPLTSZGZCLXHC-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-20-12-6-4-11(5-7-14(16)17)10-13(12)21(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+.
What are the key properties of (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.58, 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-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 784661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).