[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone

C18H22N2O4S — CID 110410934

IUPAC[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C18H22N2O4S/c1-11-7-8-12(2)15(10-11)17(21)16-6-5-9-20(16)25(22,23)18-13(3)19-24-14(18)4/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyKBTQAIYNMUZSBT-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.94
Rot. Bonds4

About [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone

[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 110410934) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
PubChem CID110410934
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
SMILESCc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C18H22N2O4S/c1-11-7-8-12(2)15(10-11)17(21)16-6-5-9-20(16)25(22,23)18-13(3)19-24-14(18)4/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyKBTQAIYNMUZSBT-UHFFFAOYSA-N
XLogP2.94
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 41009516
(2S)-N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566400
3-[2-(2,5-dimethylbenzoyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 110607710
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 17412470
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 40879870
(2S)-N-(3-acetylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566397
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanone
CID 22109863
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 17414736

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone (CID 110410934) is [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone is Cc1ccc(C)c(C(=O)C2CCCN2S(=O)(=O)c2c(C)noc2C)c1.
What is the InChIKey of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is KBTQAIYNMUZSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-11-7-8-12(2)15(10-11)17(21)16-6-5-9-20(16)25(22,23)18-13(3)19-24-14(18)4/h7-8,10,16H,5-6,9H2,1-4H3.
What are the key properties of [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone?
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 362.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 110410934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).