1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid

C15H21NO4S — CID 22424971

IUPAC1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)12-5-7-14(8-6-12)21(19,20)16-9-3-4-13(10-16)15(17)18/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyQAAHFDIAOPVUER-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.30
Rot. Bonds4

About 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid

1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 22424971) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID22424971
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCC(C)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-11(2)12-5-7-14(8-6-12)21(19,20)16-9-3-4-13(10-16)15(17)18/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyQAAHFDIAOPVUER-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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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
1-Phenylmethanesulfonylpiperidine-3-carboxylic acid
CID 16773365
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
(R)-1-(Naphthalene-2-sulfonyl)-piperidine-3-carboxylic acid
CID 7063083
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
Ethyl 1-tosylpiperidine-3-carboxylate
CID 2904514
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
1-(Phenylsulfonyl)piperidine-3-carboxylic acid
CID 2769956
1-(4-Fluorobenzenesulfonyl)piperidine-3-carboxylic acid
CID 2770512
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
3-[4-(4-Butan-2-ylphenyl)sulfonyl-1-piperazinyl]butanoic acid
CID 4833565
(S)-1-(Naphthalene-2-sulfonyl)-piperidine-3-carboxylic acid
CID 7063081

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 22424971) is 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid is CC(C)c1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is QAAHFDIAOPVUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)12-5-7-14(8-6-12)21(19,20)16-9-3-4-13(10-16)15(17)18/h5-8,11,13H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxylic acid?
1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-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-3-carboxylic acid is sourced from PubChem (CID 22424971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).