1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

C12H15FN2O5S — CID 115993146

IUPAC1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O5S/c1-8(2)12(16)6-14(7-12)21(19,20)10-5-3-4-9(13)11(10)15(17)18/h3-5,8,16H,6-7H2,1-2H3
InChIKeyXUZNRICLLWFJJP-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.13
Rot. Bonds4

About 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol

1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (PubChem CID 115993146) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.

Molecular Properties

Compound Name1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
PubChem CID115993146
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
SMILESCC(C)C1(O)CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O5S/c1-8(2)12(16)6-14(7-12)21(19,20)10-5-3-4-9(13)11(10)15(17)18/h3-5,8,16H,6-7H2,1-2H3
InChIKeyXUZNRICLLWFJJP-UHFFFAOYSA-N
XLogP1.13
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.13
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

1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidine
CID 47261344
4-(3-fluoro-2-nitrophenyl)sulfonylthiomorpholine
CID 47331572
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583021
4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
1-(3-fluoro-2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 115993800
4-fluoro-3-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215840
3-fluoro-N-[(2R)-2-hydroxypropyl]-2-nitrobenzenesulfonamide
CID 113345507
(2S,6R)-1-(3-fluoro-2-nitrophenyl)sulfonyl-2,6-dimethylpiperidine
CID 104967306
3-fluoro-N-(2-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 112702783
1-[1-(3-fluoro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 115752373
4-(3-fluoro-2-nitrophenyl)sulfonyl-2,5-dimethylmorpholine
CID 115589516
1-(3-fluoro-2-nitrophenyl)sulfonyl-2-methylpyrrolidine
CID 112695664

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The IUPAC name of 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol (CID 115993146) is 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol.
What is the SMILES notation for 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The canonical SMILES for 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is CC(C)C1(O)CN(S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
The InChIKey is XUZNRICLLWFJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-8(2)12(16)6-14(7-12)21(19,20)10-5-3-4-9(13)11(10)15(17)18/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol?
1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol has a molecular weight of 318.33 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-nitrophenyl)sulfonyl-3-propan-2-ylazetidin-3-ol is sourced from PubChem (CID 115993146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).