1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride

C12H18ClNO2S — CID 117068077

IUPAC1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
SMILESCl.O=S(=O)(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S.ClH/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H
InChIKeyQUDWKRCPOKMWCD-UHFFFAOYSA-N
MW275.80 g/mol
LogP1.98
Rot. Bonds4

About 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride

1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride (PubChem CID 117068077) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
PubChem CID117068077
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
SMILESCl.O=S(=O)(CCN1CCCC1)c1ccccc1
InChIInChI=1S/C12H17NO2S.ClH/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H
InChIKeyQUDWKRCPOKMWCD-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
4-[2-(azocan-1-yl)ethylsulfonyl]benzonitrile
CID 79497587
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600
N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid
CID 70360543
[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]-(oxolan-3-yl)methanone
CID 137345568
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
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1-[2-(benzenesulfonyl)ethyl]-4-[(3-chlorophenyl)methyl]piperazine
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CID 31338508

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride (CID 117068077) is 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride is Cl.O=S(=O)(CCN1CCCC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride?
The InChIKey is QUDWKRCPOKMWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S.ClH/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13;/h1-3,6-7H,4-5,8-11H2;1H.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride?
1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride has a molecular weight of 275.80 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 117068077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).