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

C14H17NO4S — CID 885435

IUPAC(E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H17NO4S/c1-11-4-5-12(6-7-14(16)17)10-13(11)20(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-6+
InChIKeyFFVBEDIHWUMOFO-VOTSOKGWSA-N
MW295.36 g/mol
LogP1.88
Rot. Bonds4

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

(E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (PubChem CID 885435) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
PubChem CID885435
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
SMILESCc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C14H17NO4S/c1-11-4-5-12(6-7-14(16)17)10-13(11)20(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-6+
InChIKeyFFVBEDIHWUMOFO-VOTSOKGWSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid (CID 885435) is (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
The InChIKey is FFVBEDIHWUMOFO-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-4-5-12(6-7-14(16)17)10-13(11)20(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid?
(E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 885435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).