[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

C17H22F2N2O3S — CID 110876152

IUPAC[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C17H22F2N2O3S/c1-12-9-14(5-6-15(12)19)25(23,24)21-11-13(18)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
InChIKeyRJEWAAAWUURRMP-BBRMVZONSA-N
MW372.44 g/mol
LogP2.25
Rot. Bonds3

About [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876152) has the molecular formula C17H22F2N2O3S and a molecular weight of 372.44 g/mol. Its IUPAC name is [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876152
Molecular FormulaC17H22F2N2O3S
Molecular Weight372.44 g/mol
Exact Mass372.13
IUPAC Name[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESCc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1F
InChIInChI=1S/C17H22F2N2O3S/c1-12-9-14(5-6-15(12)19)25(23,24)21-11-13(18)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
InChIKeyRJEWAAAWUURRMP-BBRMVZONSA-N
XLogP2.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876152) is [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is Cc1cc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)ccc1F.
What is the InChIKey of [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is RJEWAAAWUURRMP-BBRMVZONSA-N. The full InChI is InChI=1S/C17H22F2N2O3S/c1-12-9-14(5-6-15(12)19)25(23,24)21-11-13(18)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)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 372.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-fluoro-1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).