3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol

C13H18F2N2O3S — CID 62469509

IUPAC3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
SMILESNc1cc(F)c(S(=O)(=O)N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C13H18F2N2O3S/c14-11-7-9(16)8-12(15)13(11)21(19,20)17-5-1-3-10(17)4-2-6-18/h7-8,10,18H,1-6,16H2
InChIKeyCNIPNPMRJSCASL-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.47
Rot. Bonds5

About 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol

3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol (PubChem CID 62469509) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
PubChem CID62469509
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
SMILESNc1cc(F)c(S(=O)(=O)N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C13H18F2N2O3S/c14-11-7-9(16)8-12(15)13(11)21(19,20)17-5-1-3-10(17)4-2-6-18/h7-8,10,18H,1-6,16H2
InChIKeyCNIPNPMRJSCASL-UHFFFAOYSA-N
XLogP1.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.47
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

3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 107327086
3-[1-(3-amino-5-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467367
3-[1-(3-amino-4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469324
3-[1-(4-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62467903
[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 65020971
2-[1-(3-amino-5-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 63321689
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
1-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79539023
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145
3-[1-(3-amino-5-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469506
3-[1-(2-chloro-6-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 59367770
2-[1-(2,4,6-trifluorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372459

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol (CID 62469509) is 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol is Nc1cc(F)c(S(=O)(=O)N2CCCC2CCCO)c(F)c1.
What is the InChIKey of 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol?
The InChIKey is CNIPNPMRJSCASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c14-11-7-9(16)8-12(15)13(11)21(19,20)17-5-1-3-10(17)4-2-6-18/h7-8,10,18H,1-6,16H2.
What are the key properties of 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol?
3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol has a molecular weight of 320.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-2,6-difluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 62469509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).