[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

C17H23FN2O4S — CID 110876024

IUPAC[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C17H23FN2O4S/c1-12-3-4-16(13(2)9-12)25(22,23)20-11-14(18)10-15(20)17(21)19-5-7-24-8-6-19/h3-4,9,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyOBVWJKFCUAUAMG-GJZGRUSLSA-N
MW370.45 g/mol
LogP1.26
Rot. Bonds3

About [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 110876024) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID110876024
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C17H23FN2O4S/c1-12-3-4-16(13(2)9-12)25(22,23)20-11-14(18)10-15(20)17(21)19-5-7-24-8-6-19/h3-4,9,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyOBVWJKFCUAUAMG-GJZGRUSLSA-N
XLogP1.26
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

4-Morpholin-4-yl-1-(4-pentyl-benzenesulfonyl)-pyrrolidine-2-carboxylic acid hydroxyamide
CID 10764871
2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 4787641
N-cyclohexyl-4-methyl-N-[2-(morpholin-4-yl)-2-oxoethyl]benzenesulfonamide
CID 1154655
N-cyclohexyl-2,4,6-trimethyl-N-[2-(4-morpholinyl)-2-oxoethyl]benzenesulfonamide (non-preferred name)
CID 2202518
4-({4-[3-Oxo-3-(1-pyrrolidinyl)propyl]phenyl}sulfonyl)morpholine
CID 2374147
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
N1-(2-morpholinoethyl)-N2-((1-tosylpyrrolidin-2-yl)methyl)oxalamide
CID 16810217
(2S)-N-(2-methoxyethyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 17574020
1-[4-Fluoro-1-(4-fluoro-3-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110876152
[(2S,4S)-4-fluoro-1-(4-propylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110876178
4-[1-(4-Chloro-2-methylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]morpholine
CID 110876192

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 110876024) is [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCOCC2)c(C)c1.
What is the InChIKey of [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is OBVWJKFCUAUAMG-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-12-3-4-16(13(2)9-12)25(22,23)20-11-14(18)10-15(20)17(21)19-5-7-24-8-6-19/h3-4,9,14-15H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 370.45 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110876024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).