1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

C18H19NO5S — CID 1117990

IUPAC1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H19NO5S/c20-18(21)14-10-12-19(13-11-14)25(22,23)17-8-6-16(7-9-17)24-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,20,21)
InChIKeyUYXQOCSYVPCEHR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.96
Rot. Bonds5

About 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid

1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 1117990) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID1117990
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C18H19NO5S/c20-18(21)14-10-12-19(13-11-14)25(22,23)17-8-6-16(7-9-17)24-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,20,21)
InChIKeyUYXQOCSYVPCEHR-UHFFFAOYSA-N
XLogP2.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]piperidine-3-carboxylic acid
CID 2770163
1-(4-Methoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 737845
1-(3,4-Dimethoxybenzenesulfonyl)piperidine-4-carboxylic acid
CID 754890
Methyl 1-[(4-methoxyphenyl)sulfonyl]-4-piperidinecarboxylate
CID 737721
Ethyl 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 848330
Ethyl 1-{[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonyl}-4-piperidinecarboxylate
CID 1082976
2-(3-Methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
1-((3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)sulfonyl)-4-piperidinecarboxylic acid
CID 3792813
Phenyl 1-(butylsulfonyl)-4-piperidinecarboxylate
CID 6472427
Phenyl 1-(ethylsulfonyl)-4-piperidinecarboxylate
CID 6472430
1-(2,3-Dihydro-1,4-benzodioxine-6-sulfonyl)piperidine-4-carboxylic acid
CID 3150982
Ethyl 1-[(5-fluoro-2-methoxyphenyl)sulfonyl]-4-piperidinecarboxylate
CID 1256332

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid (CID 1117990) is 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is UYXQOCSYVPCEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c20-18(21)14-10-12-19(13-11-14)25(22,23)17-8-6-16(7-9-17)24-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,20,21).
What are the key properties of 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 361.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 1117990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).