[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

C29H26F3NO4S — CID 3626781

IUPAC[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H26F3NO4S/c1-20(2)18-33(28(34)24-13-12-22-6-3-4-7-23(22)16-24)19-21-10-14-26(15-11-21)37-38(35,36)27-9-5-8-25(17-27)29(30,31)32/h3-17,20H,18-19H2,1-2H3
InChIKeyPTOHWJVKLASEPX-UHFFFAOYSA-N
MW541.59 g/mol
LogP6.92
Rot. Bonds8

About [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate

[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3626781) has the molecular formula C29H26F3NO4S and a molecular weight of 541.59 g/mol. Its IUPAC name is [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3626781
Molecular FormulaC29H26F3NO4S
Molecular Weight541.59 g/mol
Exact Mass541.15
IUPAC Name[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C29H26F3NO4S/c1-20(2)18-33(28(34)24-13-12-22-6-3-4-7-23(22)16-24)19-21-10-14-26(15-11-21)37-38(35,36)27-9-5-8-25(17-27)29(30,31)32/h3-17,20H,18-19H2,1-2H3
InChIKeyPTOHWJVKLASEPX-UHFFFAOYSA-N
XLogP6.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5210463
[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(naphthalen-2-ylsulfonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4648139
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[3-[[2-methylpropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4258329
[4-[[[2-(4-fluorophenyl)acetyl]-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3660114
[3-[[butan-2-yl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4066180
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[3-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 5019156
[4-[[2-methylpropyl-[3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3477358
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211

Frequently Asked Questions

What is the IUPAC name of [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate (CID 3626781) is [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is CC(C)CN(Cc1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)C(=O)c1ccc2ccccc2c1.
What is the InChIKey of [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is PTOHWJVKLASEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO4S/c1-20(2)18-33(28(34)24-13-12-22-6-3-4-7-23(22)16-24)19-21-10-14-26(15-11-21)37-38(35,36)27-9-5-8-25(17-27)29(30,31)32/h3-17,20H,18-19H2,1-2H3.
What are the key properties of [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate?
[4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 541.59 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methylpropyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3626781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).