N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide

C12H14F3N3O2S — CID 119988446

IUPACN-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,17)7-18-21(19,20)9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,18H,7,17H2,1-2H3
InChIKeyLWTLJWPODGSPRT-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.59
Rot. Bonds4

About N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide

N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 119988446) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
PubChem CID119988446
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(N)CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3N3O2S/c1-11(2,17)7-18-21(19,20)9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,18H,7,17H2,1-2H3
InChIKeyLWTLJWPODGSPRT-UHFFFAOYSA-N
XLogP1.59
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Aminoethyl)-4-(trifluoromethyl)benzene-1-sulfonamide
CID 43603470
3-cyano-N-propan-2-ylbenzenesulfonamide
CID 7937969
N-cyclopropyl-3,4-dimethylbenzenesulfonamide
CID 6465350
AD 11
CID 3086006
4-cyano-N-(2-methylpropyl)benzene-1-sulfonamide
CID 8469380
4-Cyano-3-(trifluoromethyl)benzene-1-sulfonamide
CID 16227365
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 47052126
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2,2-dimethylpropanamide
CID 51086077
N-(2-amino-2-methylpropyl)-2,5-difluoro-4-methylbenzenesulfonamide
CID 75431036
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-methylbenzenesulfonamide
CID 75431090
N-(2-amino-2-methylpropyl)-2,4-difluoro-5-methylbenzenesulfonamide
CID 75431121
N-(2-amino-2-methylpropyl)-2-fluoro-4-methylbenzenesulfonamide
CID 84591348

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide (CID 119988446) is N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide is CC(C)(N)CNS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LWTLJWPODGSPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-11(2,17)7-18-21(19,20)9-4-3-8(6-16)10(5-9)12(13,14)15/h3-5,18H,7,17H2,1-2H3.
What are the key properties of N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide?
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 321.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 119988446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).