1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid

C22H22ClNO5S — CID 22498233

IUPAC1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCCC(C(=O)O)C1)c1cc(O)c(Sc2ccccc2OC)cc1Cl
InChIInChI=1S/C22H22ClNO5S/c1-13(21(26)24-9-5-6-14(12-24)22(27)28)15-10-17(25)20(11-16(15)23)30-19-8-4-3-7-18(19)29-2/h3-4,7-8,10-11,14,25H,1,5-6,9,12H2,2H3,(H,27,28)
InChIKeyZTDJTYLTYPFTQV-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.54
Rot. Bonds6

About 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid

1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 22498233) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID22498233
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESC=C(C(=O)N1CCCC(C(=O)O)C1)c1cc(O)c(Sc2ccccc2OC)cc1Cl
InChIInChI=1S/C22H22ClNO5S/c1-13(21(26)24-9-5-6-14(12-24)22(27)28)15-10-17(25)20(11-16(15)23)30-19-8-4-3-7-18(19)29-2/h3-4,7-8,10-11,14,25H,1,5-6,9,12H2,2H3,(H,27,28)
InChIKeyZTDJTYLTYPFTQV-UHFFFAOYSA-N
XLogP4.54
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-hydroxy-3-methoxybenzoyl)piperidine-3-carboxylic acid
CID 24705711
1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
(3R)-1-[1-(2-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 97064118
1-[1-(2-methoxyphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 71915693
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
CID 120514108
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
1-(2-hydroxy-5-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43355913
(3S)-1-(2,3,4-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113565
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
(3S)-1-[(2R)-2-methoxy-2-phenylacetyl]piperidine-3-carboxylic acid
CID 120684525

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 22498233) is 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid is C=C(C(=O)N1CCCC(C(=O)O)C1)c1cc(O)c(Sc2ccccc2OC)cc1Cl.
What is the InChIKey of 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is ZTDJTYLTYPFTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-13(21(26)24-9-5-6-14(12-24)22(27)28)15-10-17(25)20(11-16(15)23)30-19-8-4-3-7-18(19)29-2/h3-4,7-8,10-11,14,25H,1,5-6,9,12H2,2H3,(H,27,28).
What are the key properties of 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid?
1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 447.94 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22498233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).