1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol

C12H16FNO4S — CID 103871382

IUPAC1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1F
InChIInChI=1S/C12H16FNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyYNYZGNDSDIBIRY-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.98
Rot. Bonds3

About 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol

1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol (PubChem CID 103871382) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
PubChem CID103871382
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1F
InChIInChI=1S/C12H16FNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyYNYZGNDSDIBIRY-UHFFFAOYSA-N
XLogP0.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Ethoxyphenyl)sulfonyl]pyrrolidine
CID 893819
(3R,4R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137637901
4-methoxy-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 665445
1-(3-Ethoxy-4-fluorophenyl)sulfonylpyrrolidine
CID 935043
3-fluoro-N-[(1-hydroxycyclopentyl)methyl]-4-methoxybenzene-1-sulfonamide
CID 49718104
{(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(4-methoxyphenyl)sulfonyl]-3-pyrrolidinyl}methanol
CID 72934969
(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 74224275
5-Fluoro-2-methoxy-N-[(oxolan-3-YL)methyl]-N-propylbenzene-1-sulfonamide
CID 91915442
(S)-1-(4-ethoxy-3-fluorophenylsulfonyl)-3-mesylpyrrolidine
CID 97551149
3-[(Dimethylamino)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118740327
3-[(Dimethylamino)methyl]-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118741485
(3S,4S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137647310

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol (CID 103871382) is 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2CCC(C)(O)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
The InChIKey is YNYZGNDSDIBIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-12(15)5-6-14(8-12)19(16,17)9-3-4-11(18-2)10(13)7-9/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol?
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol has a molecular weight of 289.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103871382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).