(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine

C16H23FN2O3S — CID 128989393

IUPAC(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O3S/c1-22-15-10-14(11-18-8-2-3-9-18)19(12-15)23(20,21)16-6-4-13(17)5-7-16/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyJCRDXTRSPLLOBI-GJZGRUSLSA-N
MW342.44 g/mol
LogP1.70
Rot. Bonds5

About (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine

(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine (PubChem CID 128989393) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
PubChem CID128989393
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
SMILESCO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O3S/c1-22-15-10-14(11-18-8-2-3-9-18)19(12-15)23(20,21)16-6-4-13(17)5-7-16/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15-/m0/s1
InChIKeyJCRDXTRSPLLOBI-GJZGRUSLSA-N
XLogP1.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975195
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975294
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-3-methylpiperidine
CID 46287394
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
1-fluoro-4-(3-methoxycyclohexyl)sulfonylbenzene
CID 64718182
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
1-[2-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 53361019
N-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]ethanesulfonamide
CID 128989808
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The IUPAC name of (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine (CID 128989393) is (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine.
What is the SMILES notation for (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The canonical SMILES for (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine is CO[C@H]1C[C@@H](CN2CCCC2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
The InChIKey is JCRDXTRSPLLOBI-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-22-15-10-14(11-18-8-2-3-9-18)19(12-15)23(20,21)16-6-4-13(17)5-7-16/h4-7,14-15H,2-3,8-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine?
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine has a molecular weight of 342.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine is sourced from PubChem (CID 128989393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).