3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide

C12H17FN2O2S — CID 116791780

IUPAC3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CC2(C)C)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-7-9(13)4-8(5-10(7)14)18(16,17)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyLFHZBYVJEHUUQP-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.79
Rot. Bonds3

About 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide

3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 116791780) has the molecular formula C12H17FN2O2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide
PubChem CID116791780
Molecular FormulaC12H17FN2O2S
Molecular Weight272.35 g/mol
Exact Mass272.10
IUPAC Name3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NC2CC2(C)C)cc1F
InChIInChI=1S/C12H17FN2O2S/c1-7-9(13)4-8(5-10(7)14)18(16,17)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3
InChIKeyLFHZBYVJEHUUQP-UHFFFAOYSA-N
XLogP1.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-4-methyl-N-(2-methylcyclopropyl)benzenesulfonamide
CID 116791808
3-amino-5-fluoro-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 116791968
3-amino-5-fluoro-4-methyl-N-(1-methyl-2-oxopyrrolidin-3-yl)benzenesulfonamide
CID 106250336
4-amino-3-chloro-N-(2,2-dimethylcyclopropyl)benzenesulfonamide
CID 113288425
3-amino-5-fluoro-4-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 116792031
3-amino-5-fluoro-4-methyl-N-(2-oxopiperidin-3-yl)benzenesulfonamide
CID 116791797
3-amino-4,5-dimethyl-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79351747
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
4-amino-N-(2,2-dimethylcyclopropyl)-3-methoxybenzenesulfonamide
CID 81438418
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-5-fluoro-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159871
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide (CID 116791780) is 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NC2CC2(C)C)cc1F.
What is the InChIKey of 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is LFHZBYVJEHUUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-7-9(13)4-8(5-10(7)14)18(16,17)15-11-6-12(11,2)3/h4-5,11,15H,6,14H2,1-3H3.
What are the key properties of 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 272.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dimethylcyclopropyl)-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 116791780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).