(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone

C12H15NO3S — CID 175701962

IUPAC(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(15,16)12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyPHQZWORXSFESCG-NSHDSACASA-N
MW253.32 g/mol
LogP1.05
Rot. Bonds2

About (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone

(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 175701962) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID175701962
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(15,16)12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyPHQZWORXSFESCG-NSHDSACASA-N
XLogP1.05
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;(2R)-pyrrolidine-2-carboxylic acid
CID 87577597
(2S)-N-[2-[(4-methylphenyl)sulfonylamino]phenyl]pyrrolidine-2-carboxamide
CID 45112179
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119265303
(2S)-N-(4-methylphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 131711845
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
chlororuthenium;1-methyl-4-propan-2-ylbenzene;(2S)-pyrrolidine-2-carboxylic acid
CID 11111797
2-(4-methylphenyl)sulfonylpiperidine
CID 117036507
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
(2R)-N-ethyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 103794860
(2S)-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81356074
N-[(1R)-1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 81355839
bicyclo[2.2.0]hexa-1,3,5-triene;pyrrolidine-2-carboxylic acid
CID 70124841

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone (CID 175701962) is (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is PHQZWORXSFESCG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-4-6-10(7-5-9)17(15,16)12(14)11-3-2-8-13-11/h4-7,11,13H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone?
(4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 253.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 175701962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).