(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone

C12H14ClNO3S — CID 97414892

IUPAC(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3S/c1-18(16,17)11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyVFOMVJRLMHLHRY-NSHDSACASA-N
MW287.77 g/mol
LogP1.60
Rot. Bonds2

About (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone

(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone (PubChem CID 97414892) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
PubChem CID97414892
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C12H14ClNO3S/c1-18(16,17)11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1
InChIKeyVFOMVJRLMHLHRY-NSHDSACASA-N
XLogP1.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-methylsulfonylpyrrolidine-1-carbonyl)phenyl] acetate
CID 90587045
(4-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
(5-chloro-2-methoxyphenyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 129373829
(5-chlorothiophen-2-yl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805511
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 90587778
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(4-chlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589993
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
(4-chlorophenyl)-[(3S)-3-methylsulfanylpyrrolidin-1-yl]methanone
CID 99882867
[1-(4-chlorobenzoyl)piperidin-4-yl]azanium
CID 7183143
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
[3-(dimethylamino)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584571

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone (CID 97414892) is (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone is CS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The InChIKey is VFOMVJRLMHLHRY-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-18(16,17)11-6-7-14(8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3/t11-/m0/s1.
What are the key properties of (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone has a molecular weight of 287.77 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97414892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).