5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

C13H18ClF2NO2S — CID 105118375

IUPAC5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C13H18ClF2NO2S/c1-5-13(2,3)17(4)20(18,19)11-7-9(8-14)6-10(15)12(11)16/h6-7H,5,8H2,1-4H3
InChIKeyUDPULBJCPPRMIE-UHFFFAOYSA-N
MW325.81 g/mol
LogP3.51
Rot. Bonds5

About 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide

5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (PubChem CID 105118375) has the molecular formula C13H18ClF2NO2S and a molecular weight of 325.81 g/mol. Its IUPAC name is 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
PubChem CID105118375
Molecular FormulaC13H18ClF2NO2S
Molecular Weight325.81 g/mol
Exact Mass325.07
IUPAC Name5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
SMILESCCC(C)(C)N(C)S(=O)(=O)c1cc(CCl)cc(F)c1F
InChIInChI=1S/C13H18ClF2NO2S/c1-5-13(2,3)17(4)20(18,19)11-7-9(8-14)6-10(15)12(11)16/h6-7H,5,8H2,1-4H3
InChIKeyUDPULBJCPPRMIE-UHFFFAOYSA-N
XLogP3.51
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487
4-(chloromethyl)-2,6-difluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63967286
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 105116983
5-(chloromethyl)-2,3-difluoro-N-propan-2-ylbenzenesulfonamide
CID 105118065
3-chloro-4-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 107091072
5-(chloromethyl)-N-cyclopropyl-2,3-difluorobenzenesulfonamide
CID 105118067
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 105117594
4-(chloromethyl)-2-fluoro-N-methyl-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 79187287
3-(chloromethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 106530471
2-(ethylaminomethyl)-5-fluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 102920813
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide (CID 105118375) is 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is CCC(C)(C)N(C)S(=O)(=O)c1cc(CCl)cc(F)c1F.
What is the InChIKey of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is UDPULBJCPPRMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO2S/c1-5-13(2,3)17(4)20(18,19)11-7-9(8-14)6-10(15)12(11)16/h6-7H,5,8H2,1-4H3.
What are the key properties of 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide?
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 325.81 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 105118375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).