[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol

C9H13ClFN3O3S — CID 128977195

IUPAC[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1Cl
InChIInChI=1S/C9H13ClFN3O3S/c1-13-5-12-9(8(13)10)18(16,17)14-3-6(11)2-7(14)4-15/h5-7,15H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyUIPVGCQTKVAPOS-BQBZGAKWSA-N
MW297.74 g/mol
LogP0.17
Rot. Bonds3

About [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 128977195) has the molecular formula C9H13ClFN3O3S and a molecular weight of 297.74 g/mol. Its IUPAC name is [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
PubChem CID128977195
Molecular FormulaC9H13ClFN3O3S
Molecular Weight297.74 g/mol
Exact Mass297.04
IUPAC Name[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1Cl
InChIInChI=1S/C9H13ClFN3O3S/c1-13-5-12-9(8(13)10)18(16,17)14-3-6(11)2-7(14)4-15/h5-7,15H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyUIPVGCQTKVAPOS-BQBZGAKWSA-N
XLogP0.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol (CID 128977195) is [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol is Cn1cnc(S(=O)(=O)N2C[C@@H](F)C[C@H]2CO)c1Cl.
What is the InChIKey of [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is UIPVGCQTKVAPOS-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13ClFN3O3S/c1-13-5-12-9(8(13)10)18(16,17)14-3-6(11)2-7(14)4-15/h5-7,15H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 297.74 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(5-chloro-1-methylimidazol-4-yl)sulfonyl-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 128977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).