N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide

C12H18BrFN2O2S — CID 120712222

IUPACN-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2O2S/c1-12(2,7-15)8-16(3)19(17,18)10-6-4-5-9(13)11(10)14/h4-6H,7-8,15H2,1-3H3
InChIKeyPXALQWOLCSWLBY-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.19
Rot. Bonds5

About N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide

N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 120712222) has the molecular formula C12H18BrFN2O2S and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide
PubChem CID120712222
Molecular FormulaC12H18BrFN2O2S
Molecular Weight353.26 g/mol
Exact Mass352.03
IUPAC NameN-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC(C)(C)CN)S(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H18BrFN2O2S/c1-12(2,7-15)8-16(3)19(17,18)10-6-4-5-9(13)11(10)14/h4-6H,7-8,15H2,1-3H3
InChIKeyPXALQWOLCSWLBY-UHFFFAOYSA-N
XLogP2.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide (CID 120712222) is N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide is CN(CC(C)(C)CN)S(=O)(=O)c1cccc(Br)c1F.
What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is PXALQWOLCSWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O2S/c1-12(2,7-15)8-16(3)19(17,18)10-6-4-5-9(13)11(10)14/h4-6H,7-8,15H2,1-3H3.
What are the key properties of N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide?
N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 353.26 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 120712222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).