(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol

C14H16FN3O3S — CID 90405464

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](O)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C14H16FN3O3S/c1-17-8-14(16-9-17)22(20,21)18-6-12(13(19)7-18)10-2-4-11(15)5-3-10/h2-5,8-9,12-13,19H,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyULZJZZYDHTYNEV-QWHCGFSZSA-N
MW325.37 g/mol
LogP0.71
Rot. Bonds3

About (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol

(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol (PubChem CID 90405464) has the molecular formula C14H16FN3O3S and a molecular weight of 325.37 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
PubChem CID90405464
Molecular FormulaC14H16FN3O3S
Molecular Weight325.37 g/mol
Exact Mass325.09
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](O)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C14H16FN3O3S/c1-17-8-14(16-9-17)22(20,21)18-6-12(13(19)7-18)10-2-4-11(15)5-3-10/h2-5,8-9,12-13,19H,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyULZJZZYDHTYNEV-QWHCGFSZSA-N
XLogP0.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol (CID 90405464) is (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol is Cn1cnc(S(=O)(=O)N2C[C@@H](O)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol?
The InChIKey is ULZJZZYDHTYNEV-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H16FN3O3S/c1-17-8-14(16-9-17)22(20,21)18-6-12(13(19)7-18)10-2-4-11(15)5-3-10/h2-5,8-9,12-13,19H,6-7H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol?
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol has a molecular weight of 325.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 90405464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).