5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole

C11H13NO2S — CID 15518934

IUPAC5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(CC1=NCCC1)c1ccccc1
InChIInChI=1S/C11H13NO2S/c13-15(14,9-10-5-4-8-12-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyMZQRHQIQHZUUES-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.70
Rot. Bonds3

About 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole

5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 15518934) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole
PubChem CID15518934
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole
SMILESO=S(=O)(CC1=NCCC1)c1ccccc1
InChIInChI=1S/C11H13NO2S/c13-15(14,9-10-5-4-8-12-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyMZQRHQIQHZUUES-UHFFFAOYSA-N
XLogP1.70
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 822349
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CID 12439956
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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole (CID 15518934) is 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole is O=S(=O)(CC1=NCCC1)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is MZQRHQIQHZUUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c13-15(14,9-10-5-4-8-12-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole?
5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 223.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 15518934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).