4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide

C14H22ClFN2O2S — CID 103466084

IUPAC4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC)c1
InChIInChI=1S/C14H22ClFN2O2S/c1-5-14(2,3)9-18-21(19,20)11-6-10(8-17-4)13(15)12(16)7-11/h6-7,17-18H,5,8-9H2,1-4H3
InChIKeyGDQQXOOVQOAJJU-UHFFFAOYSA-N
MW336.86 g/mol
LogP2.91
Rot. Bonds7

About 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide

4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide (PubChem CID 103466084) has the molecular formula C14H22ClFN2O2S and a molecular weight of 336.86 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
PubChem CID103466084
Molecular FormulaC14H22ClFN2O2S
Molecular Weight336.86 g/mol
Exact Mass336.11
IUPAC Name4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC)c1
InChIInChI=1S/C14H22ClFN2O2S/c1-5-14(2,3)9-18-21(19,20)11-6-10(8-17-4)13(15)12(16)7-11/h6-7,17-18H,5,8-9H2,1-4H3
InChIKeyGDQQXOOVQOAJJU-UHFFFAOYSA-N
XLogP2.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2-Chlorophenyl)methyl][(4-fluoro-3-methylphenyl)sulfonyl]amine
CID 16444312
(2-Chloro-6-fluorophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]azanium
CID 1817835
4-{2-[(2-Chloro-6-fluorobenzyl)amino]ethyl}benzenesulfonamide
CID 1817836
[(1R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
CID 2468121
[(1S)-2-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-1-phenylethyl]-dimethylazanium
CID 2468123
N-[(2-chloro-6-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3667064
N-[(2-chloro-3,6-difluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3811491
N-[(2-chloro-4-fluorophenyl)methyl]-3-methylbenzenesulfonamide
CID 3841690
4-chloro-N-[(2-chlorophenyl)methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 8323508
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 8349018
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 8349054
3-[[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl-dimethylazanium
CID 8468131

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide (CID 103466084) is 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(F)c(Cl)c(CNC)c1.
What is the InChIKey of 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide?
The InChIKey is GDQQXOOVQOAJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2O2S/c1-5-14(2,3)9-18-21(19,20)11-6-10(8-17-4)13(15)12(16)7-11/h6-7,17-18H,5,8-9H2,1-4H3.
What are the key properties of 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide?
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide has a molecular weight of 336.86 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 103466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).