1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid

C15H21NO4S — CID 2492397

IUPAC1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)12-3-5-14(6-4-12)21(19,20)16-9-7-13(8-10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyMJDDNPKZZMWMRV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.30
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid

1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 2492397) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID2492397
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)12-3-5-14(6-4-12)21(19,20)16-9-7-13(8-10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18)
InChIKeyMJDDNPKZZMWMRV-UHFFFAOYSA-N
XLogP2.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 2492397) is 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is MJDDNPKZZMWMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)12-3-5-14(6-4-12)21(19,20)16-9-7-13(8-10-16)15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid?
1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2492397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).