3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide

C13H21FN2O2S — CID 81434826

IUPAC3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C)c(F)c(CNC(C)(C)C)c1
InChIInChI=1S/C13H21FN2O2S/c1-9-6-11(19(17,18)15-5)7-10(12(9)14)8-16-13(2,3)4/h6-7,15-16H,8H2,1-5H3
InChIKeyCKRDAHJBKKYHCY-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.93
Rot. Bonds4

About 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide

3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide (PubChem CID 81434826) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
PubChem CID81434826
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C)c(F)c(CNC(C)(C)C)c1
InChIInChI=1S/C13H21FN2O2S/c1-9-6-11(19(17,18)15-5)7-10(12(9)14)8-16-13(2,3)4/h6-7,15-16H,8H2,1-5H3
InChIKeyCKRDAHJBKKYHCY-UHFFFAOYSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide (CID 81434826) is 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide is CNS(=O)(=O)c1cc(C)c(F)c(CNC(C)(C)C)c1.
What is the InChIKey of 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
The InChIKey is CKRDAHJBKKYHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-9-6-11(19(17,18)15-5)7-10(12(9)14)8-16-13(2,3)4/h6-7,15-16H,8H2,1-5H3.
What are the key properties of 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide?
3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81434826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).