1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol

C12H16F2N2O4S — CID 156567181

IUPAC1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
SMILESC[C@@H](O)C1(O)CCN(S(=O)(=O)c2ccc(C(F)F)nc2)C1
InChIInChI=1S/C12H16F2N2O4S/c1-8(17)12(18)4-5-16(7-12)21(19,20)9-2-3-10(11(13)14)15-6-9/h2-3,6,8,11,17-18H,4-5,7H2,1H3/t8-,12?/m1/s1
InChIKeyJRRSBDZXGWVSJW-SZSXPDSJSA-N
MW322.33 g/mol
LogP0.53
Rot. Bonds4

About 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol

1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol (PubChem CID 156567181) has the molecular formula C12H16F2N2O4S and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
PubChem CID156567181
Molecular FormulaC12H16F2N2O4S
Molecular Weight322.33 g/mol
Exact Mass322.08
IUPAC Name1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
SMILESC[C@@H](O)C1(O)CCN(S(=O)(=O)c2ccc(C(F)F)nc2)C1
InChIInChI=1S/C12H16F2N2O4S/c1-8(17)12(18)4-5-16(7-12)21(19,20)9-2-3-10(11(13)14)15-6-9/h2-3,6,8,11,17-18H,4-5,7H2,1H3/t8-,12?/m1/s1
InChIKeyJRRSBDZXGWVSJW-SZSXPDSJSA-N
XLogP0.53
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol (CID 156567181) is 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol is C[C@@H](O)C1(O)CCN(S(=O)(=O)c2ccc(C(F)F)nc2)C1.
What is the InChIKey of 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The InChIKey is JRRSBDZXGWVSJW-SZSXPDSJSA-N. The full InChI is InChI=1S/C12H16F2N2O4S/c1-8(17)12(18)4-5-16(7-12)21(19,20)9-2-3-10(11(13)14)15-6-9/h2-3,6,8,11,17-18H,4-5,7H2,1H3/t8-,12?/m1/s1.
What are the key properties of 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol has a molecular weight of 322.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(difluoromethyl)-3-pyridinyl]sulfonyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol is sourced from PubChem (CID 156567181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).