3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine

C11H14ClNO2S — CID 63400608

IUPAC3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1
InChIInChI=1S/C11H14ClNO2S/c1-9-2-4-11(5-3-9)16(14,15)13-7-6-10(12)8-13/h2-5,10H,6-8H2,1H3
InChIKeyCEXIVCRIVOXUOB-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.00
Rot. Bonds2

About 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine

3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 63400608) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID63400608
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1
InChIInChI=1S/C11H14ClNO2S/c1-9-2-4-11(5-3-9)16(14,15)13-7-6-10(12)8-13/h2-5,10H,6-8H2,1H3
InChIKeyCEXIVCRIVOXUOB-UHFFFAOYSA-N
XLogP2.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962425
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
N-[4-chloro-1-(4-methylphenyl)sulfonylpiperidin-3-ylidene]hydroxylamine
CID 78091242
3-fluoro-1-(4-methylphenyl)sulfonylpiperidine
CID 102167204
3-bromo-1-(4-methylphenyl)sulfonylpiperidine
CID 80676007
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine (CID 63400608) is 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1.
What is the InChIKey of 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is CEXIVCRIVOXUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-9-2-4-11(5-3-9)16(14,15)13-7-6-10(12)8-13/h2-5,10H,6-8H2,1H3.
What are the key properties of 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine?
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 259.76 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 63400608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).