3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

C12H16F3NO3S — CID 43342588

IUPAC3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCCC(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-8(2)10-6-9(20(16,17)18)4-5-11(10)19-7-12(13,14)15/h4-6,8H,3,7H2,1-2H3,(H2,16,17,18)
InChIKeyDGJADJWJQFTPGU-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.79
Rot. Bonds5

About 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide

3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (PubChem CID 43342588) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
PubChem CID43342588
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
SMILESCCC(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-3-8(2)10-6-9(20(16,17)18)4-5-11(10)19-7-12(13,14)15/h4-6,8H,3,7H2,1-2H3,(H2,16,17,18)
InChIKeyDGJADJWJQFTPGU-UHFFFAOYSA-N
XLogP2.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The IUPAC name of 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide (CID 43342588) is 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide.
What is the SMILES notation for 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The canonical SMILES for 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is CCC(C)c1cc(S(N)(=O)=O)ccc1OCC(F)(F)F.
What is the InChIKey of 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
The InChIKey is DGJADJWJQFTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-3-8(2)10-6-9(20(16,17)18)4-5-11(10)19-7-12(13,14)15/h4-6,8H,3,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide?
3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide has a molecular weight of 311.33 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide is sourced from PubChem (CID 43342588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).