1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide

C12H17FN2O3S — CID 43598443

IUPAC1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O3S/c1-15(11-6-14-7-12(11)16)19(17,18)8-9-2-4-10(13)5-3-9/h2-5,11-12,14,16H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyCCKZNDDYQIPFQZ-VXGBXAGGSA-N
MW288.34 g/mol
LogP-0.08
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide

1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 43598443) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
PubChem CID43598443
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide
SMILESCN([C@@H]1CNC[C@H]1O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FN2O3S/c1-15(11-6-14-7-12(11)16)19(17,18)8-9-2-4-10(13)5-3-9/h2-5,11-12,14,16H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyCCKZNDDYQIPFQZ-VXGBXAGGSA-N
XLogP-0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-1-methylsulfonylpyrrolidin-3-ol
CID 110108652
(3R,4R)-1-ethylsulfonyl-4-[(4-fluorophenyl)methyl-methylamino]pyrrolidin-3-ol
CID 110108653
(3R,4R)-4-[(4-fluorophenyl)methyl-methylamino]-1-propan-2-ylsulfonylpyrrolidin-3-ol
CID 110108678
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133096
3-Hydroxy-4-((4-phenylbutan-2-yl)amino)tetrahydrothiophene 1,1-dioxide
CID 49657745
(3R,4S)-1-[(4-fluorophenyl)methylsulfonyl]-4-propylpyrrolidin-3-amine
CID 72912547
(3S)-1-(2-phenylethylsulfonyl)pyrrolidin-3-ol
CID 79031481
N-[rac-(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 122566398
(3S,4S)-1-(benzenesulfonyl)-4-[2-(3-fluorophenyl)ethylamino]pyrrolidin-3-ol
CID 164632041
1-(4-fluorophenyl)-N-[(3S,4R)-4-[(propan-2-ylamino)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 68448490
N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-5-fluoro-2-methylbenzenesulfonamide
CID 69368529
N-[(2S)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-5-fluoro-2-methylbenzenesulfonamide
CID 69368532

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 43598443) is 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide is CN([C@@H]1CNC[C@H]1O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is CCKZNDDYQIPFQZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-15(11-6-14-7-12(11)16)19(17,18)8-9-2-4-10(13)5-3-9/h2-5,11-12,14,16H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide?
1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 288.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 43598443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).