N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide

C13H18F3NO3S — CID 141113621

IUPACN-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1ccc(C(C)(C)C)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)9-5-6-11(20-4)10(7-9)17-21(18,19)8-13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeySQTDHDRUKODBCI-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.30
Rot. Bonds4

About N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide

N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide (PubChem CID 141113621) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
PubChem CID141113621
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC NameN-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide
SMILESCOc1ccc(C(C)(C)C)cc1NS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-12(2,3)9-5-6-11(20-4)10(7-9)17-21(18,19)8-13(14,15)16/h5-7,17H,8H2,1-4H3
InChIKeySQTDHDRUKODBCI-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide (CID 141113621) is N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide is COc1ccc(C(C)(C)C)cc1NS(=O)(=O)CC(F)(F)F.
What is the InChIKey of N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
The InChIKey is SQTDHDRUKODBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-12(2,3)9-5-6-11(20-4)10(7-9)17-21(18,19)8-13(14,15)16/h5-7,17H,8H2,1-4H3.
What are the key properties of N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide?
N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-methoxyphenyl)-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 141113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).