4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide

C23H28F3NO3S — CID 134920573

IUPAC4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)c(C(C)C)c1
InChIInChI=1S/C23H28F3NO3S/c1-13(2)17-11-19(14(3)4)21(20(12-17)15(5)6)31(29,30)27-22(28)16-7-9-18(10-8-16)23(24,25)26/h7-15H,1-6H3,(H,27,28)
InChIKeyIHVBOMDZGQMXTG-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.19
Rot. Bonds6

About 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide

4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide (PubChem CID 134920573) has the molecular formula C23H28F3NO3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide
PubChem CID134920573
Molecular FormulaC23H28F3NO3S
Molecular Weight455.54 g/mol
Exact Mass455.17
IUPAC Name4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)c(C(C)C)c1
InChIInChI=1S/C23H28F3NO3S/c1-13(2)17-11-19(14(3)4)21(20(12-17)15(5)6)31(29,30)27-22(28)16-7-9-18(10-8-16)23(24,25)26/h7-15H,1-6H3,(H,27,28)
InChIKeyIHVBOMDZGQMXTG-UHFFFAOYSA-N
XLogP6.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide?
The IUPAC name of 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide (CID 134920573) is 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide?
The canonical SMILES for 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(=O)c2ccc(C(F)(F)F)cc2)c(C(C)C)c1.
What is the InChIKey of 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide?
The InChIKey is IHVBOMDZGQMXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3S/c1-13(2)17-11-19(14(3)4)21(20(12-17)15(5)6)31(29,30)27-22(28)16-7-9-18(10-8-16)23(24,25)26/h7-15H,1-6H3,(H,27,28).
What are the key properties of 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide?
4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide has a molecular weight of 455.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 134920573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).