[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone

C21H29FN2O5S — CID 97351231

IUPAC[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCC1([C@@H]2CCCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)C2)OCCO1
InChIInChI=1S/C21H29FN2O5S/c1-21(28-12-13-29-21)17-5-3-10-23(15-17)20(25)16-4-2-11-24(14-16)30(26,27)19-8-6-18(22)7-9-19/h6-9,16-17H,2-5,10-15H2,1H3/t16-,17+/m0/s1
InChIKeyGYKBUFTXJYHMOW-DLBZAZTESA-N
MW440.54 g/mol
LogP2.23
Rot. Bonds4

About [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone

[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone (PubChem CID 97351231) has the molecular formula C21H29FN2O5S and a molecular weight of 440.54 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
PubChem CID97351231
Molecular FormulaC21H29FN2O5S
Molecular Weight440.54 g/mol
Exact Mass440.18
IUPAC Name[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCC1([C@@H]2CCCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)C2)OCCO1
InChIInChI=1S/C21H29FN2O5S/c1-21(28-12-13-29-21)17-5-3-10-23(15-17)20(25)16-4-2-11-24(14-16)30(26,27)19-8-6-18(22)7-9-19/h6-9,16-17H,2-5,10-15H2,1H3/t16-,17+/m0/s1
InChIKeyGYKBUFTXJYHMOW-DLBZAZTESA-N
XLogP2.23
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[1-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 55406673
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400137
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352
morpholin-4-yl-[1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
CID 16605464
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
N-[4-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 41009001
[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 1090398
[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 3156708
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
azepan-1-yl-[(3R)-1-(4-bromophenyl)sulfonylpiperidin-3-yl]methanone
CID 41302489

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone (CID 97351231) is [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone is CC1([C@@H]2CCCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)C2)OCCO1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The InChIKey is GYKBUFTXJYHMOW-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29FN2O5S/c1-21(28-12-13-29-21)17-5-3-10-23(15-17)20(25)16-4-2-11-24(14-16)30(26,27)19-8-6-18(22)7-9-19/h6-9,16-17H,2-5,10-15H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(3R)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 97351231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).