N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide

C12H17ClFNO4S2 — CID 65032315

IUPACN-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17ClFNO4S2/c1-4-12(2,8-13)15-21(18,19)11-7-9(20(3,16)17)5-6-10(11)14/h5-7,15H,4,8H2,1-3H3
InChIKeyMICBETAODAGORW-UHFFFAOYSA-N
MW357.86 g/mol
LogP1.91
Rot. Bonds6

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

N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide (PubChem CID 65032315) has the molecular formula C12H17ClFNO4S2 and a molecular weight of 357.86 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
PubChem CID65032315
Molecular FormulaC12H17ClFNO4S2
Molecular Weight357.86 g/mol
Exact Mass357.03
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H17ClFNO4S2/c1-4-12(2,8-13)15-21(18,19)11-7-9(20(3,16)17)5-6-10(11)14/h5-7,15H,4,8H2,1-3H3
InChIKeyMICBETAODAGORW-UHFFFAOYSA-N
XLogP1.91
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
CID 65032918
N-(1-chloro-3-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 79262394
N-ethoxy-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 64973761
N-(1-amino-3-methylpentan-3-yl)-2,5-difluorobenzenesulfonamide
CID 106165234
2-fluoro-5-methylsulfonyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 60918249
2-fluoro-5-methylsulfonyl-N-pentan-2-ylbenzenesulfonamide
CID 43454734
2-fluoro-N-(2-methoxy-2-methylpropyl)-5-methylsulfonylbenzenesulfonamide
CID 104760016
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
2-fluoro-N-[(2R)-2-hydroxypropyl]-5-methylsulfonylbenzenesulfonamide
CID 83058758
N-(2-ethoxyethyl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 43591361
2-fluoro-5-methylsulfonylbenzenesulfonyl fluoride
CID 122236189

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide (CID 65032315) is N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide is CCC(C)(CCl)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is MICBETAODAGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO4S2/c1-4-12(2,8-13)15-21(18,19)11-7-9(20(3,16)17)5-6-10(11)14/h5-7,15H,4,8H2,1-3H3.
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide?
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 357.86 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 65032315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).