N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide

C12H16F3NO2S — CID 118188651

IUPACN-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(C(F)F)c1F
InChIInChI=1S/C12H16F3NO2S/c1-7-5-6-8(9(10(7)13)11(14)15)19(17,18)16-12(2,3)4/h5-6,11,16H,1-4H3
InChIKeyIOYRFUTXSMWAFX-UHFFFAOYSA-N
MW295.33 g/mol
LogP3.15
Rot. Bonds3

About N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide

N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 118188651) has the molecular formula C12H16F3NO2S and a molecular weight of 295.33 g/mol. Its IUPAC name is N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide
PubChem CID118188651
Molecular FormulaC12H16F3NO2S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC NameN-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(C(F)F)c1F
InChIInChI=1S/C12H16F3NO2S/c1-7-5-6-8(9(10(7)13)11(14)15)19(17,18)16-12(2,3)4/h5-6,11,16H,1-4H3
InChIKeyIOYRFUTXSMWAFX-UHFFFAOYSA-N
XLogP3.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide (CID 118188651) is N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(C(F)F)c1F.
What is the InChIKey of N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is IOYRFUTXSMWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S/c1-7-5-6-8(9(10(7)13)11(14)15)19(17,18)16-12(2,3)4/h5-6,11,16H,1-4H3.
What are the key properties of N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide?
N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 295.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(difluoromethyl)-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 118188651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).