[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C17H22ClFN2O3S — CID 110876156

IUPAC[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClFN2O3S/c1-12-9-14(5-6-15(12)18)25(23,24)21-11-13(19)10-16(21)17(22)20-7-3-2-4-8-20/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyRBIIUGVOSSIYLH-BBRMVZONSA-N
MW388.89 g/mol
LogP2.76
Rot. Bonds3

About [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876156) has the molecular formula C17H22ClFN2O3S and a molecular weight of 388.89 g/mol. Its IUPAC name is [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876156
Molecular FormulaC17H22ClFN2O3S
Molecular Weight388.89 g/mol
Exact Mass388.10
IUPAC Name[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClFN2O3S/c1-12-9-14(5-6-15(12)18)25(23,24)21-11-13(19)10-16(21)17(22)20-7-3-2-4-8-20/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyRBIIUGVOSSIYLH-BBRMVZONSA-N
XLogP2.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
CID 71456570
(2S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-cyclohexyl-2-methylpyrrolidine-2-carboxamide
CID 71460267
1-(4-Chloro-benzenesulfonyl)-pyrrolidine-2-carboxylic acid phenethyl-amide
CID 3154061
[1-(4-Chlorophenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 4260346
{1-[(4-Chlorophenyl)sulfonyl]pyrrolidin-2-yl}(4-methylpiperidin-1-yl)methanone
CID 6460354
3-[2-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 24980054
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
1-{1-[(4-Chlorophenyl)methanesulfonyl]-4-fluoropyrrolidine-2-carbonyl}piperidine
CID 110876180
4-[1-(4-Chloro-2-methylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]morpholine
CID 110876192
3-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3000157
4-[1-(4-Chloro-2,5-dimethylbenzenesulfonyl)pyrrolidine-2-carbonyl]morpholine
CID 4425175

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876156) is [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is Cc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is RBIIUGVOSSIYLH-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S/c1-12-9-14(5-6-15(12)18)25(23,24)21-11-13(19)10-16(21)17(22)20-7-3-2-4-8-20/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 388.89 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(4-chloro-3-methylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).