2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide

C12H17FINO4S2 — CID 107860278

IUPAC2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)C(CI)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FINO4S2/c1-8(2)11(7-14)15-21(18,19)12-6-9(20(3,16)17)4-5-10(12)13/h4-6,8,11,15H,7H2,1-3H3
InChIKeyIESVHKVRXQHBAZ-UHFFFAOYSA-N
MW449.31 g/mol
LogP1.97
Rot. Bonds6

About 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide

2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide (PubChem CID 107860278) has the molecular formula C12H17FINO4S2 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
PubChem CID107860278
Molecular FormulaC12H17FINO4S2
Molecular Weight449.31 g/mol
Exact Mass448.96
IUPAC Name2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide
SMILESCC(C)C(CI)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17FINO4S2/c1-8(2)11(7-14)15-21(18,19)12-6-9(20(3,16)17)4-5-10(12)13/h4-6,8,11,15H,7H2,1-3H3
InChIKeyIESVHKVRXQHBAZ-UHFFFAOYSA-N
XLogP1.97
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
3-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43455216
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]butanethioamide
CID 61122446
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
(2R)-2-[(2-fluoro-5-methylsulfonylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755904
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
2-fluoro-N-(3-hydroxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 65034606
2,5-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 71911251
5-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 71911226
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide (CID 107860278) is 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide is CC(C)C(CI)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is IESVHKVRXQHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FINO4S2/c1-8(2)11(7-14)15-21(18,19)12-6-9(20(3,16)17)4-5-10(12)13/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide?
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 449.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 107860278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).