3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide

C12H19FN2O2S — CID 81435748

IUPAC3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)cc(CN)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-5-10(6-9(7-14)11(8)13)18(16,17)15-12(2,3)4/h5-6,15H,7,14H2,1-4H3
InChIKeyVMGCITOZCSRBKT-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.67
Rot. Bonds3

About 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide

3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 81435748) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
PubChem CID81435748
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC Name3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC(C)(C)C)cc(CN)c1F
InChIInChI=1S/C12H19FN2O2S/c1-8-5-10(6-9(7-14)11(8)13)18(16,17)15-12(2,3)4/h5-6,15H,7,14H2,1-4H3
InChIKeyVMGCITOZCSRBKT-UHFFFAOYSA-N
XLogP1.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-fluoro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 106075398
3-(aminomethyl)-4-fluoro-5-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486198
3-(aminomethyl)-4-fluoro-5-methyl-N-phenylbenzenesulfonamide
CID 81434906
3-(aminomethyl)-4-fluoro-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 81427952
3-(aminomethyl)-4-fluoro-5-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423882
3-[(tert-butylamino)methyl]-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81434826
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119981261
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
3-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanyl)-4-fluoro-5-methylbenzenesulfonamide
CID 106067800
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide (CID 81435748) is 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC(C)(C)C)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is VMGCITOZCSRBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-8-5-10(6-9(7-14)11(8)13)18(16,17)15-12(2,3)4/h5-6,15H,7,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide?
3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-tert-butyl-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 81435748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).