N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide

C12H17F2NO2S — CID 710706

IUPACN-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1
InChIInChI=1S/C12H17F2NO2S/c1-9-5-7-10(8-6-9)18(16,17)15(11(13)14)12(2,3)4/h5-8,11H,1-4H3
InChIKeyCENYGPNOVKBLRV-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.01
Rot. Bonds3

About N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide

N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide (PubChem CID 710706) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
PubChem CID710706
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC NameN-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1
InChIInChI=1S/C12H17F2NO2S/c1-9-5-7-10(8-6-9)18(16,17)15(11(13)14)12(2,3)4/h5-8,11H,1-4H3
InChIKeyCENYGPNOVKBLRV-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonamide, N,N,4-trimethyl-
CID 11743
p-Toluenesulfonamide, N,N-diethyl-
CID 69539
4-(Trifluoromethyl)benzenesulfonamide
CID 70018
50487-72-4
CID 351447
1-(4-Methylbenzenesulfonyl)aziridine
CID 561274
N',N',4-trimethylbenzene-1-sulfonohydrazide
CID 840007
Tetraethylammonium p-toluenesulphonate
CID 101846
Ditolamide
CID 208847
N-(difluoromethyl)-N,4-dimethylbenzenesulfonamide
CID 710702
p-Toluenesulfonamide, N-sec-butyl-
CID 211876
p-Toluenesulfonamide, N,N-diisobutyl-
CID 347533
N,N,2-trimethylbenzenesulfonamide
CID 290584

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide (CID 710706) is N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C(F)F)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide?
The InChIKey is CENYGPNOVKBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-9-5-7-10(8-6-9)18(16,17)15(11(13)14)12(2,3)4/h5-8,11H,1-4H3.
What are the key properties of N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide?
N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide has a molecular weight of 277.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 710706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).