[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone

C16H20BrFN2O3S — CID 110876154

IUPAC[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C16H20BrFN2O3S/c17-12-4-6-14(7-5-12)24(22,23)20-11-13(18)10-15(20)16(21)19-8-2-1-3-9-19/h4-7,13,15H,1-3,8-11H2/t13-,15-/m0/s1
InChIKeyLHJGVCGOLGUNGC-ZFWWWQNUSA-N
MW419.32 g/mol
LogP2.56
Rot. Bonds3

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

[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (PubChem CID 110876154) has the molecular formula C16H20BrFN2O3S and a molecular weight of 419.32 g/mol. Its IUPAC name is [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
PubChem CID110876154
Molecular FormulaC16H20BrFN2O3S
Molecular Weight419.32 g/mol
Exact Mass418.04
IUPAC Name[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1
InChIInChI=1S/C16H20BrFN2O3S/c17-12-4-6-14(7-5-12)24(22,23)20-11-13(18)10-15(20)16(21)19-8-2-1-3-9-19/h4-7,13,15H,1-3,8-11H2/t13-,15-/m0/s1
InChIKeyLHJGVCGOLGUNGC-ZFWWWQNUSA-N
XLogP2.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648
3,4-dihydro-1H-isoquinolin-2-yl-[4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 171141797
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S,4R)-1-(4-cyanophenyl)sulfonyl-4-fluoropyrrolidine-2-carboxylic acid
CID 118008304
[4-chloro-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 4638266
[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[(2S,4S)-1-(3-chlorophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110876077
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
[(2R,4R)-1-(2-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110876197
[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198960

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone (CID 110876154) is [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is O=C([C@@H]1C[C@H](F)CN1S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1.
What is the InChIKey of [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is LHJGVCGOLGUNGC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H20BrFN2O3S/c17-12-4-6-14(7-5-12)24(22,23)20-11-13(18)10-15(20)16(21)19-8-2-1-3-9-19/h4-7,13,15H,1-3,8-11H2/t13-,15-/m0/s1.
What are the key properties of [(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone?
[(2S,4S)-1-(4-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 419.32 g/mol, XLogP of 2.56, 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-bromophenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110876154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).