1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C13H20FN3O3S — CID 66055391

IUPAC1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H20FN3O3S/c1-16(2)7-10-6-11(18)8-17(10)21(19,20)13-5-9(15)3-4-12(13)14/h3-5,10-11,18H,6-8,15H2,1-2H3
InChIKeyNQONNTMYINXLDO-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.09
Rot. Bonds4

About 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66055391) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66055391
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1S(=O)(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H20FN3O3S/c1-16(2)7-10-6-11(18)8-17(10)21(19,20)13-5-9(15)3-4-12(13)14/h3-5,10-11,18H,6-8,15H2,1-2H3
InChIKeyNQONNTMYINXLDO-UHFFFAOYSA-N
XLogP0.09
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66055391) is 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1S(=O)(=O)c1cc(N)ccc1F.
What is the InChIKey of 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is NQONNTMYINXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c1-16(2)7-10-6-11(18)8-17(10)21(19,20)13-5-9(15)3-4-12(13)14/h3-5,10-11,18H,6-8,15H2,1-2H3.
What are the key properties of 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 317.39 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-fluorophenyl)sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66055391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).