(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide

C13H13FINO3S — CID 134192448

IUPAC(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide
SMILESCC12CC(C1)[C@@H](C(=O)I)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FINO3S/c1-13-6-8(7-13)11(12(15)17)16(13)20(18,19)10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3/t8?,11-,13?/m0/s1
InChIKeyAFSCRUNOUYFCQY-SAVVLTDYSA-N
MW409.22 g/mol
LogP2.33
Rot. Bonds3

About (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide

(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide (PubChem CID 134192448) has the molecular formula C13H13FINO3S and a molecular weight of 409.22 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide
PubChem CID134192448
Molecular FormulaC13H13FINO3S
Molecular Weight409.22 g/mol
Exact Mass408.96
IUPAC Name(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide
SMILESCC12CC(C1)[C@@H](C(=O)I)N2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H13FINO3S/c1-13-6-8(7-13)11(12(15)17)16(13)20(18,19)10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3/t8?,11-,13?/m0/s1
InChIKeyAFSCRUNOUYFCQY-SAVVLTDYSA-N
XLogP2.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)sulfonylazetidin-3-ol
CID 63106433
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
1-(4-fluorophenyl)sulfonylpiperazin-4-ium
CID 2063341
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
N-ethyl-4-fluoro-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxamide
CID 123928647
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334
(2R,4S)-1-(4-fluorophenyl)sulfonyl-4-methylazetidine-2-carboxylic acid
CID 125485640
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
1-(4-fluorophenyl)sulfonyl-4-piperidin-1-ium-4-ylpiperidine
CID 7175888

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide?
The IUPAC name of (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide (CID 134192448) is (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide is CC12CC(C1)[C@@H](C(=O)I)N2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide?
The InChIKey is AFSCRUNOUYFCQY-SAVVLTDYSA-N. The full InChI is InChI=1S/C13H13FINO3S/c1-13-6-8(7-13)11(12(15)17)16(13)20(18,19)10-4-2-9(14)3-5-10/h2-5,8,11H,6-7H2,1H3/t8?,11-,13?/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide?
(3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide has a molecular weight of 409.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)sulfonyl-1-methyl-2-azabicyclo[2.1.1]hexane-3-carbonyl iodide is sourced from PubChem (CID 134192448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).