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

C12H16N2O5S — CID 104626314

IUPAC2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C12H16N2O5S/c15-7-5-10-4-6-13(9-10)20(18,19)12-3-1-2-11(8-12)14(16)17/h1-3,8,10,15H,4-7,9H2
InChIKeyUAOPOQBVXIWFRZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.99
Rot. Bonds5

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

2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 104626314) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID104626314
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C12H16N2O5S/c15-7-5-10-4-6-13(9-10)20(18,19)12-3-1-2-11(8-12)14(16)17/h1-3,8,10,15H,4-7,9H2
InChIKeyUAOPOQBVXIWFRZ-UHFFFAOYSA-N
XLogP0.99
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.99
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
2-[1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114799320
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
2-[1-[4-(aminomethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 114797364
1-[3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenyl]propan-1-ol
CID 114799335
2-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 102077480
2-amino-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylphenol
CID 114796751
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 104626314) is 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(CCO)C2)c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is UAOPOQBVXIWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c15-7-5-10-4-6-13(9-10)20(18,19)12-3-1-2-11(8-12)14(16)17/h1-3,8,10,15H,4-7,9H2.
What are the key properties of 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 300.34 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 104626314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).