1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one

C20H16F3NO3S — CID 127041728

IUPAC1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ccccc12
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)15-10-11-19(24-13-15)28(26,27)12-4-9-18(25)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13H,4,9,12H2
InChIKeyKXGUGTXNNHJXIT-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.69
Rot. Bonds6

About 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one

1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one (PubChem CID 127041728) has the molecular formula C20H16F3NO3S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one.

Molecular Properties

Compound Name1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one
PubChem CID127041728
Molecular FormulaC20H16F3NO3S
Molecular Weight407.41 g/mol
Exact Mass407.08
IUPAC Name1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one
SMILESO=C(CCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ccccc12
InChIInChI=1S/C20H16F3NO3S/c21-20(22,23)15-10-11-19(24-13-15)28(26,27)12-4-9-18(25)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13H,4,9,12H2
InChIKeyKXGUGTXNNHJXIT-UHFFFAOYSA-N
XLogP4.69
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one?
The IUPAC name of 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one (CID 127041728) is 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one.
What is the SMILES notation for 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one?
The canonical SMILES for 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one is O=C(CCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one?
The InChIKey is KXGUGTXNNHJXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3S/c21-20(22,23)15-10-11-19(24-13-15)28(26,27)12-4-9-18(25)17-8-3-6-14-5-1-2-7-16(14)17/h1-3,5-8,10-11,13H,4,9,12H2.
What are the key properties of 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one?
1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one has a molecular weight of 407.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]butan-1-one is sourced from PubChem (CID 127041728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).