3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide

C13H19FN2O2S — CID 107326206

IUPAC3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C1CCC1
InChIInChI=1S/C13H19FN2O2S/c1-8-7-11(14)12(15)9(2)13(8)19(17,18)16(3)10-5-4-6-10/h7,10H,4-6,15H2,1-3H3
InChIKeyPDTMSCPTAXSYMS-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide

3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107326206) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
PubChem CID107326206
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C1CCC1
InChIInChI=1S/C13H19FN2O2S/c1-8-7-11(14)12(15)9(2)13(8)19(17,18)16(3)10-5-4-6-10/h7,10H,4-6,15H2,1-3H3
InChIKeyPDTMSCPTAXSYMS-UHFFFAOYSA-N
XLogP2.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-cyclohexyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325531
N-cycloheptyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326759
3-amino-N-cyclopentyl-N,2,5,6-tetramethylbenzenesulfonamide
CID 106503761
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325691
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
3-amino-N-cyclohexyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325491
3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-N-cycloheptyl-2,4-difluoro-N-methylbenzenesulfonamide
CID 107343235
5-amino-N-cycloheptyl-2,3-difluoro-N-methylbenzenesulfonamide
CID 65021039
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
5-amino-N-cyclopropyl-N,2,3-trimethylbenzenesulfonamide
CID 43264630
4-fluoro-N,2,6-trimethyl-N-(oxan-4-yl)benzenesulfonamide
CID 107326757

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide (CID 107326206) is 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C1CCC1.
What is the InChIKey of 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is PDTMSCPTAXSYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-8-7-11(14)12(15)9(2)13(8)19(17,18)16(3)10-5-4-6-10/h7,10H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 286.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107326206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).