[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

C17H18FNO3S — CID 127037389

IUPAC[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-14-8-6-13(7-9-14)17-11-10-15(12-20)19(17)23(21,22)16-4-2-1-3-5-16/h1-9,15,17,20H,10-12H2/t15-,17+/m0/s1
InChIKeyNELUGYUIVVMMEJ-DOTOQJQBSA-N
MW335.40 g/mol
LogP2.71
Rot. Bonds4

About [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127037389) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127037389
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESO=S(=O)(c1ccccc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-14-8-6-13(7-9-14)17-11-10-15(12-20)19(17)23(21,22)16-4-2-1-3-5-16/h1-9,15,17,20H,10-12H2/t15-,17+/m0/s1
InChIKeyNELUGYUIVVMMEJ-DOTOQJQBSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127037389) is [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is O=S(=O)(c1ccccc1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is NELUGYUIVVMMEJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-14-8-6-13(7-9-14)17-11-10-15(12-20)19(17)23(21,22)16-4-2-1-3-5-16/h1-9,15,17,20H,10-12H2/t15-,17+/m0/s1.
What are the key properties of [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 335.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-(benzenesulfonyl)-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).