2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone

C13H16ClNO3S — CID 20980378

IUPAC2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-10-4-6-11(7-5-10)19(17,18)15-8-2-3-12(15)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeyFYVAGIMTCLFTRI-UHFFFAOYSA-N
MW301.80 g/mol
LogP1.96
Rot. Bonds4

About 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone

2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone (PubChem CID 20980378) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
PubChem CID20980378
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)CCl)cc1
InChIInChI=1S/C13H16ClNO3S/c1-10-4-6-11(7-5-10)19(17,18)15-8-2-3-12(15)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3
InChIKeyFYVAGIMTCLFTRI-UHFFFAOYSA-N
XLogP1.96
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone (CID 20980378) is 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)CCl)cc1.
What is the InChIKey of 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
The InChIKey is FYVAGIMTCLFTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-10-4-6-11(7-5-10)19(17,18)15-8-2-3-12(15)13(16)9-14/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone?
2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone has a molecular weight of 301.80 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 20980378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).