1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol

C12H17FN2O3S — CID 107212925

IUPAC1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2ccc(F)cc2N)C1
InChIInChI=1S/C12H17FN2O3S/c1-2-5-12(16)7-15(8-12)19(17,18)11-4-3-9(13)6-10(11)14/h3-4,6,16H,2,5,7-8,14H2,1H3
InChIKeyQHOABTOUJDHJHM-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.94
Rot. Bonds4

About 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol

1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol (PubChem CID 107212925) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
PubChem CID107212925
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol
SMILESCCCC1(O)CN(S(=O)(=O)c2ccc(F)cc2N)C1
InChIInChI=1S/C12H17FN2O3S/c1-2-5-12(16)7-15(8-12)19(17,18)11-4-3-9(13)6-10(11)14/h3-4,6,16H,2,5,7-8,14H2,1H3
InChIKeyQHOABTOUJDHJHM-UHFFFAOYSA-N
XLogP0.94
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
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

2-amino-N-butyl-4-fluoro-N-methylbenzenesulfonamide
CID 29777124
2-amino-4-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271672
2-amino-N-ethyl-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 43273439
2-amino-4-fluoro-N-methyl-N-pentylbenzenesulfonamide
CID 43294587
2-amino-4-fluoro-N-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295505
2-amino-4-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345897
1-(2-Amino-4-fluorophenyl)sulfonylpiperidin-3-ol
CID 43502779
2-amino-4-fluoro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569768
2-amino-4-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577728
2-amino-N-ethyl-N-(2-ethylbutyl)-4-fluorobenzenesulfonamide
CID 43587339
2-amino-4-fluoro-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587383
2-(2,2-Dimethylmorpholin-4-yl)sulfonyl-5-fluoroaniline
CID 43592448

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol?
The IUPAC name of 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol (CID 107212925) is 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol is CCCC1(O)CN(S(=O)(=O)c2ccc(F)cc2N)C1.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol?
The InChIKey is QHOABTOUJDHJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-2-5-12(16)7-15(8-12)19(17,18)11-4-3-9(13)6-10(11)14/h3-4,6,16H,2,5,7-8,14H2,1H3.
What are the key properties of 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol?
1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol has a molecular weight of 288.34 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 1-(2-amino-4-fluorophenyl)sulfonyl-3-propylazetidin-3-ol is sourced from PubChem (CID 107212925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).