(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol

C13H19FN2O3S — CID 131921248

IUPAC(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1C[C@H](O)[C@@H](N(C)C)C1
InChIInChI=1S/C13H19FN2O3S/c1-9-4-5-10(14)6-13(9)20(18,19)16-7-11(15(2)3)12(17)8-16/h4-6,11-12,17H,7-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyVPIDMGCEVUSLDR-RYUDHWBXSA-N
MW302.37 g/mol
LogP0.43
Rot. Bonds3

About (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol

(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 131921248) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID131921248
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCc1ccc(F)cc1S(=O)(=O)N1C[C@H](O)[C@@H](N(C)C)C1
InChIInChI=1S/C13H19FN2O3S/c1-9-4-5-10(14)6-13(9)20(18,19)16-7-11(15(2)3)12(17)8-16/h4-6,11-12,17H,7-8H2,1-3H3/t11-,12-/m0/s1
InChIKeyVPIDMGCEVUSLDR-RYUDHWBXSA-N
XLogP0.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410588
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 131919037
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
(3S,4R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine-3,4-diol
CID 71683265
1-(5-amino-2-methylphenyl)sulfonyl-N,N,4-trimethylpyrrolidin-3-amine
CID 81460569
[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371177
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 126840748
4-bromo-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 80672227
3-(3,4-dihydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzonitrile
CID 106669480
(3S,4S)-4-(dimethylamino)-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-3-ol
CID 131929131

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol (CID 131921248) is (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol is Cc1ccc(F)cc1S(=O)(=O)N1C[C@H](O)[C@@H](N(C)C)C1.
What is the InChIKey of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is VPIDMGCEVUSLDR-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-4-5-10(14)6-13(9)20(18,19)16-7-11(15(2)3)12(17)8-16/h4-6,11-12,17H,7-8H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol?
(3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 302.37 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dimethylamino)-1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).