5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole

C12H15NO2S — CID 10561864

IUPAC5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole
SMILESCC(C1=NCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-10(12-8-5-9-13-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyOVMQWIGZOSQLPU-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.08
Rot. Bonds3

About 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole

5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole (PubChem CID 10561864) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole
PubChem CID10561864
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole
SMILESCC(C1=NCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO2S/c1-10(12-8-5-9-13-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyOVMQWIGZOSQLPU-UHFFFAOYSA-N
XLogP2.08
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9615976
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2-[[(E)-2-(benzenesulfonyl)ethenyl]sulfonylmethyl]-4,5-dihydro-1,3-thiazole
CID 46837864
4-Isothiocyanatobutylsulfonylbenzene
CID 155520145
Phenylsulfonylacetone oxime
CID 822349
1-(Benzenesulfonyl)butan-2-imine
CID 12439956
N,N-Dimethyl-2-(phenylsulfonyl)ethanamine
CID 13969022
6-Methyl-4-phenylsulfanyl-2,3,4,5-tetrahydropyridine
CID 12791711
phenylsulfonyl-acetone N-methylimine
CID 129779628
4-(Benzenesulfonyl)-2,3-dihydroazete
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N-[4-(benzenesulfonyl)butan-2-ylidene]hydroxylamine
CID 1471651

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole (CID 10561864) is 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole is CC(C1=NCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is OVMQWIGZOSQLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-10(12-8-5-9-13-12)16(14,15)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole?
5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 237.32 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)ethyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 10561864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).