2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol

C12H16F2N2O3S — CID 114796776

IUPAC2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESNc1cc(F)c(F)c(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C12H16F2N2O3S/c13-10-5-9(15)6-11(12(10)14)20(18,19)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2
InChIKeyPVAMFUCJEGAABS-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.94
Rot. Bonds4

About 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol

2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol (PubChem CID 114796776) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
PubChem CID114796776
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
SMILESNc1cc(F)c(F)c(S(=O)(=O)N2CCC(CCO)C2)c1
InChIInChI=1S/C12H16F2N2O3S/c13-10-5-9(15)6-11(12(10)14)20(18,19)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2
InChIKeyPVAMFUCJEGAABS-UHFFFAOYSA-N
XLogP0.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-ol
CID 65020834
3,4-difluoro-5-(3-methylpyrrolidin-1-yl)sulfonylaniline
CID 65020777
2-[1-(4-amino-3-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796820
2-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744856
2-[1-(2-amino-4-chlorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796780
2-[1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796802
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
2-[1-(2,6-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 115744958
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
CID 105117541
2-[1-[(5-amino-1H-indol-3-yl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 114796832
2-[1-(2-amino-4-chlorophenyl)sulfonylpiperidin-3-yl]ethanol
CID 107211960

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol (CID 114796776) is 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol is Nc1cc(F)c(F)c(S(=O)(=O)N2CCC(CCO)C2)c1.
What is the InChIKey of 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
The InChIKey is PVAMFUCJEGAABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c13-10-5-9(15)6-11(12(10)14)20(18,19)16-3-1-8(7-16)2-4-17/h5-6,8,17H,1-4,7,15H2.
What are the key properties of 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol?
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol has a molecular weight of 306.33 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114796776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).