N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

C14H21ClFNO2S — CID 106170161

IUPACN-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H21ClFNO2S/c1-5-14(4,6-7-15)17-20(18,19)13-10(2)8-12(16)9-11(13)3/h8-9,17H,5-7H2,1-4H3
InChIKeyGJAXNCDROOWROB-UHFFFAOYSA-N
MW321.85 g/mol
LogP3.52
Rot. Bonds6

About N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide

N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 106170161) has the molecular formula C14H21ClFNO2S and a molecular weight of 321.85 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID106170161
Molecular FormulaC14H21ClFNO2S
Molecular Weight321.85 g/mol
Exact Mass321.10
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(C)cc(F)cc1C
InChIInChI=1S/C14H21ClFNO2S/c1-5-14(4,6-7-15)17-20(18,19)13-10(2)8-12(16)9-11(13)3/h8-9,17H,5-7H2,1-4H3
InChIKeyGJAXNCDROOWROB-UHFFFAOYSA-N
XLogP3.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-tert-butyl-2,4,6-trimethylbenzenesulfonamide
CID 3700136
N-tert-butyl-4-fluoro-2-methylbenzenesulfonamide
CID 47148919
N-tert-butyl-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 90164863
N-tert-butyl-2-(difluoromethyl)-4-methylbenzenesulfonamide
CID 90164864
4-methyl-N-(2-methylbutan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 90164908
N-tert-butyl-5-fluoro-4-methyl-2-(trifluoromethyl)benzenesulfonamide
CID 117715734
N-tert-butyl-2,4-dimethyl-6-(trifluoromethyl)benzenesulfonamide
CID 117715809
N-tert-butyl-2-fluoro-4-methyl-6-(trifluoromethyl)benzenesulfonamide
CID 117715831
N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide
CID 118188651
N-tert-butyl-2-(difluoromethyl)-4-ethyl-3-fluorobenzenesulfonamide
CID 122541317
N-tert-butyl-2-methyl-6-(trifluoromethyl)benzenesulfonamide
CID 145584355
N-(2-chloro-1,1-dimethylethyl)-4-methylbenzenesulfonamide
CID 786545

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 106170161) is N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is CCC(C)(CCCl)NS(=O)(=O)c1c(C)cc(F)cc1C.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is GJAXNCDROOWROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2S/c1-5-14(4,6-7-15)17-20(18,19)13-10(2)8-12(16)9-11(13)3/h8-9,17H,5-7H2,1-4H3.
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 321.85 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).