[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C28H26F3NO5S2 — CID 4648139

IUPAC[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H26F3NO5S2/c1-20(2)18-32(38(33,34)26-15-12-22-6-3-4-7-23(22)16-26)19-21-10-13-25(14-11-21)37-39(35,36)27-9-5-8-24(17-27)28(29,30)31/h3-17,20H,18-19H2,1-2H3
InChIKeyVXOPMKNLFMALLA-UHFFFAOYSA-N
MW577.65 g/mol
LogP6.47
Rot. Bonds9

About [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 4648139) has the molecular formula C28H26F3NO5S2 and a molecular weight of 577.65 g/mol. Its IUPAC name is [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID4648139
Molecular FormulaC28H26F3NO5S2
Molecular Weight577.65 g/mol
Exact Mass577.12
IUPAC Name[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H26F3NO5S2/c1-20(2)18-32(38(33,34)26-15-12-22-6-3-4-7-23(22)16-26)19-21-10-13-25(14-11-21)37-39(35,36)27-9-5-8-24(17-27)28(29,30)31/h3-17,20H,18-19H2,1-2H3
InChIKeyVXOPMKNLFMALLA-UHFFFAOYSA-N
XLogP6.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3626781
[3-[[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4592422
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] ethanesulfonate
CID 3906908
[4-[[3-methylbutanoyl(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3462061
[4-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3937045
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3477358
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[4-[[propan-2-yl(quinolin-8-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5064565
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 4648139) is [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is VXOPMKNLFMALLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3NO5S2/c1-20(2)18-32(38(33,34)26-15-12-22-6-3-4-7-23(22)16-26)19-21-10-13-25(14-11-21)37-39(35,36)27-9-5-8-24(17-27)28(29,30)31/h3-17,20H,18-19H2,1-2H3.
What are the key properties of [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 577.65 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 4648139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).