1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid

C13H17NO4S — CID 63123916

IUPAC1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c1-13(12(15)16)7-9-14(10-8-13)19(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
InChIKeyAAGSEXRYSOIBNP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.56
Rot. Bonds3

About 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid

1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123916) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID63123916
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H17NO4S/c1-13(12(15)16)7-9-14(10-8-13)19(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
InChIKeyAAGSEXRYSOIBNP-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid (CID 63123916) is 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is AAGSEXRYSOIBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(12(15)16)7-9-14(10-8-13)19(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16).
What are the key properties of 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid?
1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).