N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide

C11H13F2N3O2S — CID 114383953

IUPACN-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3O2S/c1-8-2-3-9(5-14)4-10(8)19(17,18)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyRWRLKPDUKFNEEK-UHFFFAOYSA-N
MW289.31 g/mol
LogP0.74
Rot. Bonds5

About N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide

N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide (PubChem CID 114383953) has the molecular formula C11H13F2N3O2S and a molecular weight of 289.31 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
PubChem CID114383953
Molecular FormulaC11H13F2N3O2S
Molecular Weight289.31 g/mol
Exact Mass289.07
IUPAC NameN-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3O2S/c1-8-2-3-9(5-14)4-10(8)19(17,18)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyRWRLKPDUKFNEEK-UHFFFAOYSA-N
XLogP0.74
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
N-(4-aminobutyl)-5-cyano-2-methylbenzenesulfonamide;hydrochloride
CID 120583646
N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340
5-cyano-N-(2-hydroxy-4,4-dimethylpentyl)-2-methylbenzenesulfonamide
CID 103835529
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
5-cyano-N-[(2-hydroxyphenyl)methyl]-2-methylbenzenesulfonamide
CID 115753827
N-(3-amino-2,2-difluoropropyl)-2-cyanopyridine-3-sulfonamide
CID 106598697
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
(2S)-4-[(5-cyano-2-methylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934150
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide (CID 114383953) is N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide?
The InChIKey is RWRLKPDUKFNEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O2S/c1-8-2-3-9(5-14)4-10(8)19(17,18)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3.
What are the key properties of N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide?
N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide has a molecular weight of 289.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-5-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 114383953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).