[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate

C20H20F3NO5S2 — CID 11294471

IUPAC[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC1=C(C)Cc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C20H20F3NO5S2/c1-12-4-6-15(7-5-12)30(25,26)24-18-8-9-19(29-31(27,28)20(21,22)23)17-11-14(3)13(2)10-16(17)18/h4-9,24H,10-11H2,1-3H3
InChIKeyREDGTLYRCCEVJS-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.46
Rot. Bonds5

About [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate

[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 11294471) has the molecular formula C20H20F3NO5S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
PubChem CID11294471
Molecular FormulaC20H20F3NO5S2
Molecular Weight475.51 g/mol
Exact Mass475.07
IUPAC Name[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
SMILESCC1=C(C)Cc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C20H20F3NO5S2/c1-12-4-6-15(7-5-12)30(25,26)24-18-8-9-19(29-31(27,28)20(21,22)23)17-11-14(3)13(2)10-16(17)18/h4-9,24H,10-11H2,1-3H3
InChIKeyREDGTLYRCCEVJS-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
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

[5,6-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate
CID 11178992
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
(7-methyl-2,3-dihydro-1H-inden-4-yl) trifluoromethanesulfonate
CID 88936828
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-[4-iodo-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370005
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
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
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate (CID 11294471) is [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate is CC1=C(C)Cc2c(OS(=O)(=O)C(F)(F)F)ccc(NS(=O)(=O)c3ccc(C)cc3)c2C1.
What is the InChIKey of [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is REDGTLYRCCEVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S2/c1-12-4-6-15(7-5-12)30(25,26)24-18-8-9-19(29-31(27,28)20(21,22)23)17-11-14(3)13(2)10-16(17)18/h4-9,24H,10-11H2,1-3H3.
What are the key properties of [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate?
[6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 475.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethyl-4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11294471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).