(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid

C11H19NO6S2 — CID 66263114

IUPAC(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO6S2/c13-11(14)10-3-1-2-6-12(10)20(17,18)9-4-7-19(15,16)8-5-9/h9-10H,1-8H2,(H,13,14)/t10-/m0/s1
InChIKeyFOPVTXAQWCECAD-JTQLQIEISA-N
MW325.41 g/mol
LogP-0.17
Rot. Bonds3

About (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid

(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 66263114) has the molecular formula C11H19NO6S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID66263114
Molecular FormulaC11H19NO6S2
Molecular Weight325.41 g/mol
Exact Mass325.07
IUPAC Name(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H19NO6S2/c13-11(14)10-3-1-2-6-12(10)20(17,18)9-4-7-19(15,16)8-5-9/h9-10H,1-8H2,(H,13,14)/t10-/m0/s1
InChIKeyFOPVTXAQWCECAD-JTQLQIEISA-N
XLogP-0.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclopentylsulfonylpyrrolidine-2-carboxylic acid
CID 105360669
methyl (2R)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylate
CID 79836478
(2S)-1-cyclohexylsulfonylpyrrolidine-2-carboxylic acid
CID 61137595
1-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]piperidine-2-carboxylic acid
CID 60858778
(2S)-1-cyclopropylsulfonylazetidine-2-carboxylic acid
CID 130608836
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
1-(1,1-dioxothian-4-yl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
CID 62085649
ethyl 1-(1,1-dioxothiolan-3-yl)sulfonylpiperidine-2-carboxylate
CID 115539005
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
1-[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255342
(2S)-1-(trifluoromethylsulfonyl)piperidine-2-carboxylic acid
CID 66262970
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 43210809

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid (CID 66263114) is (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is FOPVTXAQWCECAD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO6S2/c13-11(14)10-3-1-2-6-12(10)20(17,18)9-4-7-19(15,16)8-5-9/h9-10H,1-8H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid?
(2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 66263114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).