N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide

C13H18F3NO3S — CID 66909339

IUPACN-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
SMILESCC(Oc1ccccc1S(=O)(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(13(14,15)16)20-10-7-5-6-8-11(10)21(18,19)17-12(2,3)4/h5-9,17H,1-4H3
InChIKeyKRVGKFXRQMOSLR-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.09
Rot. Bonds4

About N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide

N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide (PubChem CID 66909339) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
PubChem CID66909339
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC NameN-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide
SMILESCC(Oc1ccccc1S(=O)(=O)NC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-9(13(14,15)16)20-10-7-5-6-8-11(10)21(18,19)17-12(2,3)4/h5-9,17H,1-4H3
InChIKeyKRVGKFXRQMOSLR-UHFFFAOYSA-N
XLogP3.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide (CID 66909339) is N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide is CC(Oc1ccccc1S(=O)(=O)NC(C)(C)C)C(F)(F)F.
What is the InChIKey of N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
The InChIKey is KRVGKFXRQMOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(13(14,15)16)20-10-7-5-6-8-11(10)21(18,19)17-12(2,3)4/h5-9,17H,1-4H3.
What are the key properties of N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide?
N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(1,1,1-trifluoropropan-2-yloxy)benzenesulfonamide is sourced from PubChem (CID 66909339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).