3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide

C15H25FN2O2S — CID 107325691

IUPAC3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H25FN2O2S/c1-9-8-12(16)13(17)10(2)14(9)21(19,20)18(7)11(3)15(4,5)6/h8,11H,17H2,1-7H3
InChIKeyHCAMPCYBCATDTR-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.08
Rot. Bonds3

About 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide

3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide (PubChem CID 107325691) has the molecular formula C15H25FN2O2S and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
PubChem CID107325691
Molecular FormulaC15H25FN2O2S
Molecular Weight316.44 g/mol
Exact Mass316.16
IUPAC Name3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
SMILESCc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H25FN2O2S/c1-9-8-12(16)13(17)10(2)14(9)21(19,20)18(7)11(3)15(4,5)6/h8,11H,17H2,1-7H3
InChIKeyHCAMPCYBCATDTR-UHFFFAOYSA-N
XLogP3.08
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide with MolForge

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Related Compounds

3-amino-4-fluoro-N-(2-hydroxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107325795
3-amino-N-(2,2-difluoroethyl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326195
3-amino-N-butan-2-yl-N-ethyl-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107325603
3-amino-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 107325659
3-amino-N-cyclobutyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107326206
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 61113694
3-amino-N-cyclohexyl-4-fluoro-N,2,6-trimethylbenzenesulfonamide
CID 107325531
2-amino-N-(3,3-dimethylbutan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 61112179
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
N-(3,3-dimethylbutan-2-yl)-2-fluoro-4-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79186955
4-bromo-2,6-dichloro-N-(3,3-dimethylbutan-2-yl)-N-methylbenzenesulfonamide
CID 63420640

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide (CID 107325691) is 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide is Cc1cc(F)c(N)c(C)c1S(=O)(=O)N(C)C(C)C(C)(C)C.
What is the InChIKey of 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
The InChIKey is HCAMPCYBCATDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O2S/c1-9-8-12(16)13(17)10(2)14(9)21(19,20)18(7)11(3)15(4,5)6/h8,11H,17H2,1-7H3.
What are the key properties of 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide?
3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide has a molecular weight of 316.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,2,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 107325691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).