2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide

C22H22F3NO3S — CID 59203590

IUPAC2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2cccc3ccccc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3NO3S/c1-14-11-15(2)21(16(3)12-14)30(27,28)26-20(22(23,24)25)13-29-19-10-6-8-17-7-4-5-9-18(17)19/h4-12,20,26H,13H2,1-3H3
InChIKeyNMQJFGYPPVGJLV-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.05
Rot. Bonds6

About 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide

2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide (PubChem CID 59203590) has the molecular formula C22H22F3NO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide
PubChem CID59203590
Molecular FormulaC22H22F3NO3S
Molecular Weight437.48 g/mol
Exact Mass437.13
IUPAC Name2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(COc2cccc3ccccc23)C(F)(F)F)c(C)c1
InChIInChI=1S/C22H22F3NO3S/c1-14-11-15(2)21(16(3)12-14)30(27,28)26-20(22(23,24)25)13-29-19-10-6-8-17-7-4-5-9-18(17)19/h4-12,20,26H,13H2,1-3H3
InChIKeyNMQJFGYPPVGJLV-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide (CID 59203590) is 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(COc2cccc3ccccc23)C(F)(F)F)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide?
The InChIKey is NMQJFGYPPVGJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S/c1-14-11-15(2)21(16(3)12-14)30(27,28)26-20(22(23,24)25)13-29-19-10-6-8-17-7-4-5-9-18(17)19/h4-12,20,26H,13H2,1-3H3.
What are the key properties of 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide?
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide has a molecular weight of 437.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-(1,1,1-trifluoro-3-naphthalen-1-yloxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 59203590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).