[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate

C20H20F3NO5S2 — CID 11178992

IUPAC[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC1=CCc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1C
InChIInChI=1S/C20H20F3NO5S2/c1-12-4-7-15(8-5-12)30(25,26)24-17-10-11-18(29-31(27,28)20(21,22)23)16-9-6-13(2)14(3)19(16)17/h4-8,10-11,14,24H,9H2,1-3H3
InChIKeyMFYNIVNZFCUKMF-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.63
Rot. Bonds5

About [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate

[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 11178992) has the molecular formula C20H20F3NO5S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID11178992
Molecular FormulaC20H20F3NO5S2
Molecular Weight475.51 g/mol
Exact Mass475.07
IUPAC Name[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC1=CCc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1C
InChIInChI=1S/C20H20F3NO5S2/c1-12-4-7-15(8-5-12)30(25,26)24-17-10-11-18(29-31(27,28)20(21,22)23)16-9-6-13(2)14(3)19(16)17/h4-8,10-11,14,24H,9H2,1-3H3
InChIKeyMFYNIVNZFCUKMF-UHFFFAOYSA-N
XLogP4.63
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
CID 11294471
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
N-(4-hydroxy-8-methyl-5,8-dihydronaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 11450307
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-methyl-N-[2-(2,2,2-trifluoroacetyl)-4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169373254

Frequently Asked Questions

What is the IUPAC name of [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate (CID 11178992) is [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate is CC1=CCc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1C.
What is the InChIKey of [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is MFYNIVNZFCUKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S2/c1-12-4-7-15(8-5-12)30(25,26)24-17-10-11-18(29-31(27,28)20(21,22)23)16-9-6-13(2)14(3)19(16)17/h4-8,10-11,14,24H,9H2,1-3H3.
What are the key properties of [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 475.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11178992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).