2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol

C12H15FN2O5S — CID 114799320

IUPAC2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1F
InChIInChI=1S/C12H15FN2O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2
InChIKeyVDMIAXIQOOTKHU-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.13
Rot. Bonds5

About 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol

2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 114799320) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID114799320
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1F
InChIInChI=1S/C12H15FN2O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2
InChIKeyVDMIAXIQOOTKHU-UHFFFAOYSA-N
XLogP1.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-amino-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114798336
(3R)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115301727
1-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263959
2-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744905
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 104626314
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680548
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
1-(4-fluoro-3-nitrophenyl)sulfonylazetidin-3-amine
CID 65244416
2-[1-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperidin-3-yl]ethanol
CID 107227335
[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409282
(3S)-1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylpiperazine
CID 104976522
2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-yl]ethanol
CID 114797404

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 114799320) is 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCC(CCO)C2)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is VDMIAXIQOOTKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c13-11-2-1-10(7-12(11)15(17)18)21(19,20)14-5-3-9(8-14)4-6-16/h1-2,7,9,16H,3-6,8H2.
What are the key properties of 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 318.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114799320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).