[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C17H22ClFN2O3S — CID 110876181

IUPAC[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C17H22ClFN2O3S/c18-15-7-3-2-6-13(15)12-25(23,24)21-11-14(19)10-16(21)17(22)20-8-4-1-5-9-20/h2-3,6-7,14,16H,1,4-5,8-12H2/t14-,16-/m0/s1
InChIKeyDMPMWIGXKUZJRR-HOCLYGCPSA-N
MW388.89 g/mol
LogP2.59
Rot. Bonds4

About [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876181) has the molecular formula C17H22ClFN2O3S and a molecular weight of 388.89 g/mol. Its IUPAC name is [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876181
Molecular FormulaC17H22ClFN2O3S
Molecular Weight388.89 g/mol
Exact Mass388.10
IUPAC Name[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1Cl)N1CCCCC1
InChIInChI=1S/C17H22ClFN2O3S/c18-15-7-3-2-6-13(15)12-25(23,24)21-11-14(19)10-16(21)17(22)20-8-4-1-5-9-20/h2-3,6-7,14,16H,1,4-5,8-12H2/t14-,16-/m0/s1
InChIKeyDMPMWIGXKUZJRR-HOCLYGCPSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876181) is [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)Cc1ccccc1Cl)N1CCCCC1.
What is the InChIKey of [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is DMPMWIGXKUZJRR-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S/c18-15-7-3-2-6-13(15)12-25(23,24)21-11-14(19)10-16(21)17(22)20-8-4-1-5-9-20/h2-3,6-7,14,16H,1,4-5,8-12H2/t14-,16-/m0/s1.
What are the key properties of [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 388.89 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(2-chlorophenyl)methylsulfonyl]-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).