(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine

C12H16FNO4S — CID 124681198

IUPAC(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
SMILESCO[C@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1OC
InChIInChI=1S/C12H16FNO4S/c1-17-10-7-14(8-11(10)18-2)19(15,16)12-6-4-3-5-9(12)13/h3-6,10-11H,7-8H2,1-2H3/t10-,11+
InChIKeyZSBYGIHSLQRFLQ-PHIMTYICSA-N
MW289.33 g/mol
LogP0.86
Rot. Bonds4

About (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine

(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine (PubChem CID 124681198) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine.

Molecular Properties

Compound Name(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
PubChem CID124681198
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine
SMILESCO[C@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1OC
InChIInChI=1S/C12H16FNO4S/c1-17-10-7-14(8-11(10)18-2)19(15,16)12-6-4-3-5-9(12)13/h3-6,10-11H,7-8H2,1-2H3/t10-,11+
InChIKeyZSBYGIHSLQRFLQ-PHIMTYICSA-N
XLogP0.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 735891
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4-(3-Fluorobenzenesulfonyl)-2,6-dimethylmorpholine
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N-[[1-(2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]-2-methoxy-N-methylethanamine
CID 53553775
(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane
CID 75367821
1-(4-Fluorobenzenesulfonyl)-4-(2-methoxyethoxy)piperidine
CID 91907780
4-(2-Ethoxyethoxy)-1-(phenylsulfonyl)piperidine
CID 61061068
1-(Benzenesulfonyl)-4-(2-methoxyethoxy)piperidine
CID 91918297
N-bis(2-methoxyethyl)benzenesulfonamide
CID 53511294
4-[(4-Fluorophenyl)sulfonyl]-2,6-dimethylmorpholine
CID 3113469
1-(2-Fluorophenyl)sulfonylpyrrolidin-3-ol
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CID 42844225

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The IUPAC name of (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine (CID 124681198) is (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine.
What is the SMILES notation for (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The canonical SMILES for (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine is CO[C@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1OC.
What is the InChIKey of (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
The InChIKey is ZSBYGIHSLQRFLQ-PHIMTYICSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-17-10-7-14(8-11(10)18-2)19(15,16)12-6-4-3-5-9(12)13/h3-6,10-11H,7-8H2,1-2H3/t10-,11+.
What are the key properties of (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine?
(3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine has a molecular weight of 289.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(2-fluorophenyl)sulfonyl-3,4-dimethoxypyrrolidine is sourced from PubChem (CID 124681198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).