1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol

C11H12ClF3N2O4S — CID 156567215

IUPAC1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2
InChIKeyBNNRMYBLIVASCM-UHFFFAOYSA-N
MW360.74 g/mol
LogP0.87
Rot. Bonds3

About 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol

1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol (PubChem CID 156567215) has the molecular formula C11H12ClF3N2O4S and a molecular weight of 360.74 g/mol. Its IUPAC name is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
PubChem CID156567215
Molecular FormulaC11H12ClF3N2O4S
Molecular Weight360.74 g/mol
Exact Mass360.02
IUPAC Name1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2
InChIKeyBNNRMYBLIVASCM-UHFFFAOYSA-N
XLogP0.87
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[(3R,4S)-4-(4-chlorophenyl)sulfonyl-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-(trifluoromethyl)pyridine-2-carbonitrile
CID 155515493
(3R)-3-(hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 134378335
3-(Hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol
CID 142309433
1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
CID 156567181
(3R)-1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol
CID 156567214
2-chloro-N-(3-methoxypropyl)-N-methyl-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 121567782
2-chloro-N-(5-hydroxypentan-2-yl)-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 121567793
2-chloro-N-[(2R)-5-hydroxypentan-2-yl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 124882574
2-chloro-N-[(2S)-5-hydroxypentan-2-yl]-6-(trifluoromethyl)pyridine-3-sulfonamide
CID 124882575
3-(Hydroxymethyl)-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-ol
CID 142309587
1-[[2-Chloro-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309633
5-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-6-methylpyridine-2-carbonitrile
CID 134378358

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The IUPAC name of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol (CID 156567215) is 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol is O=S(=O)(c1ccc(C(F)(F)F)nc1Cl)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
The InChIKey is BNNRMYBLIVASCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O4S/c12-9-7(1-2-8(16-9)11(13,14)15)22(20,21)17-4-3-10(19,5-17)6-18/h1-2,18-19H,3-6H2.
What are the key properties of 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol?
1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol has a molecular weight of 360.74 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 156567215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).