(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione

C12H13NO4S — CID 166449449

IUPAC(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione
SMILESO=C1CC[C@H](CS(=O)(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C12H13NO4S/c14-11-7-6-9(12(15)13-11)8-18(16,17)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15)/t9-/m1/s1
InChIKeyJPOLQZHTTNLNIA-SECBINFHSA-N
MW267.31 g/mol
LogP0.51
Rot. Bonds3

About (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione

(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione (PubChem CID 166449449) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione
PubChem CID166449449
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione
SMILESO=C1CC[C@H](CS(=O)(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C12H13NO4S/c14-11-7-6-9(12(15)13-11)8-18(16,17)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15)/t9-/m1/s1
InChIKeyJPOLQZHTTNLNIA-SECBINFHSA-N
XLogP0.51
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(Benzylsulfanylmethyl)piperidine-2,6-dione
CID 18762667
3-(Phenylsulfanylmethyl)piperidine-2,6-dione
CID 18762678
3-Benzylsulfanylpiperidine-2,6-dione
CID 142623291
3-[(4-Methylphenyl)sulfonylmethyl]piperidine-2,6-dione
CID 149275274
3-(Benzenesulfonylmethyl)piperidine-2,6-dione
CID 158985943
3-[(4-Chlorophenyl)sulfonylmethyl]piperidine-2,6-dione
CID 159430074
3-[(4-Fluorophenyl)sulfonylmethyl]piperidine-2,6-dione
CID 161876221
3-(Benzylsulfonylmethyl)piperidine-2,6-dione
CID 172445688
3-[(4-Fluorophenyl)sulfanylmethyl]piperidine-2,6-dione
CID 172449801
3-[(4-Methylphenyl)sulfanylmethyl]piperidine-2,6-dione
CID 172454897
1-Methyl-3-(phenylsulfanylmethyl)piperidine-2,6-dione
CID 172458684
3-(4-Fluorophenyl)sulfanylpiperidine-2,6-dione
CID 91648396

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione?
The IUPAC name of (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione (CID 166449449) is (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione?
The canonical SMILES for (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione is O=C1CC[C@H](CS(=O)(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione?
The InChIKey is JPOLQZHTTNLNIA-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO4S/c14-11-7-6-9(12(15)13-11)8-18(16,17)10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,13,14,15)/t9-/m1/s1.
What are the key properties of (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione?
(3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione has a molecular weight of 267.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonylmethyl)piperidine-2,6-dione is sourced from PubChem (CID 166449449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).