2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

C13H11F3N2O3S — CID 139325535

IUPAC2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@H]1O
InChIInChI=1S/C13H11F3N2O3S/c1-8-6-18(7-11(8)19)22(20,21)12-3-2-10(13(14,15)16)4-9(12)5-17/h2-4,11,19H,1,6-7H2/t11-/m1/s1
InChIKeyFWHFJJAYXIWQHA-LLVKDONJSA-N
MW332.30 g/mol
LogP1.50
Rot. Bonds2

About 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile

2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (PubChem CID 139325535) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
PubChem CID139325535
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile
SMILESC=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@H]1O
InChIInChI=1S/C13H11F3N2O3S/c1-8-6-18(7-11(8)19)22(20,21)12-3-2-10(13(14,15)16)4-9(12)5-17/h2-4,11,19H,1,6-7H2/t11-/m1/s1
InChIKeyFWHFJJAYXIWQHA-LLVKDONJSA-N
XLogP1.50
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile (CID 139325535) is 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is C=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@H]1O.
What is the InChIKey of 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is FWHFJJAYXIWQHA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-8-6-18(7-11(8)19)22(20,21)12-3-2-10(13(14,15)16)4-9(12)5-17/h2-4,11,19H,1,6-7H2/t11-/m1/s1.
What are the key properties of 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile?
2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 332.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-4-methylidenepyrrolidin-1-yl]sulfonyl-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139325535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).