4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid

C21H25NO6S — CID 11048042

IUPAC4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO6S/c1-27-17-7-9-19(10-8-17)29(25,26)21(20(23)24)11-13-22(14-12-21)15-16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,24)
InChIKeyAEMURECWAJLPNX-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.47
Rot. Bonds8

About 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid

4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 11048042) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
PubChem CID11048042
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25NO6S/c1-27-17-7-9-19(10-8-17)29(25,26)21(20(23)24)11-13-22(14-12-21)15-16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,24)
InChIKeyAEMURECWAJLPNX-UHFFFAOYSA-N
XLogP2.47
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylic acid
CID 11826871
4-(4-butoxyphenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 10994203
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
4-(4-methoxyphenyl)sulfonyl-1-(2-phenylethylsulfonyl)piperidine-4-carboxylic acid
CID 70323062
1-(cyclopropylmethyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11590525
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856
4-(4-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid;hydrochloride
CID 11719052
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
(5S)-2-(4-methoxyphenyl)sulfonyl-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane
CID 97483473
2-(4-methoxyphenyl)sulfonyl-9-(2-phenoxyethyl)-2,9-diazaspiro[4.5]decane
CID 131653378
(3S)-1-[2-(4-methoxyphenoxy)ethyl]-3-phenylpyrrolidin-3-ol
CID 124843631

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 11048042) is 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid is COc1ccc(S(=O)(=O)C2(C(=O)O)CCN(CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The InChIKey is AEMURECWAJLPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-27-17-7-9-19(10-8-17)29(25,26)21(20(23)24)11-13-22(14-12-21)15-16-28-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,24).
What are the key properties of 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 419.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfonyl-1-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 11048042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).