6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one

C27H22F3NO3S — CID 21028282

IUPAC6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)C4CCc5ccccc5C4)cc3)ccc2[nH]1
InChIInChI=1S/C27H22F3NO3S/c28-27(29,30)24-16-26(32)31-25-12-7-18(14-23(24)25)13-17-5-9-21(10-6-17)35(33,34)22-11-8-19-3-1-2-4-20(19)15-22/h1-7,9-10,12,14,16,22H,8,11,13,15H2,(H,31,32)
InChIKeyPNEJUOGXILXBKW-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.47
Rot. Bonds4

About 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 21028282) has the molecular formula C27H22F3NO3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID21028282
Molecular FormulaC27H22F3NO3S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)C4CCc5ccccc5C4)cc3)ccc2[nH]1
InChIInChI=1S/C27H22F3NO3S/c28-27(29,30)24-16-26(32)31-25-12-7-18(14-23(24)25)13-17-5-9-21(10-6-17)35(33,34)22-11-8-19-3-1-2-4-20(19)15-22/h1-7,9-10,12,14,16,22H,8,11,13,15H2,(H,31,32)
InChIKeyPNEJUOGXILXBKW-UHFFFAOYSA-N
XLogP5.47
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 21028282) is 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(Cc3ccc(S(=O)(=O)C4CCc5ccccc5C4)cc3)ccc2[nH]1.
What is the InChIKey of 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is PNEJUOGXILXBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3S/c28-27(29,30)24-16-26(32)31-25-12-7-18(14-23(24)25)13-17-5-9-21(10-6-17)35(33,34)22-11-8-19-3-1-2-4-20(19)15-22/h1-7,9-10,12,14,16,22H,8,11,13,15H2,(H,31,32).
What are the key properties of 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 497.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(1,2,3,4-tetrahydronaphthalen-2-ylsulfonyl)phenyl]methyl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 21028282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).