[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

C29H34F3NO6S — CID 98402937

IUPAC[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3NO6S/c1-20(17-28(2,3)4)14-27(34)33(19-23-9-7-13-38-23)18-21-11-12-25(37-5)26(15-21)39-40(35,36)24-10-6-8-22(16-24)29(30,31)32/h6-13,15-16,20H,14,17-19H2,1-5H3/t20-/m0/s1
InChIKeyRMUUAYMIXDVBJW-FQEVSTJZSA-N
MW581.65 g/mol
LogP7.07
Rot. Bonds11

About [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate

[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 98402937) has the molecular formula C29H34F3NO6S and a molecular weight of 581.65 g/mol. Its IUPAC name is [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID98402937
Molecular FormulaC29H34F3NO6S
Molecular Weight581.65 g/mol
Exact Mass581.21
IUPAC Name[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3NO6S/c1-20(17-28(2,3)4)14-27(34)33(19-23-9-7-13-38-23)18-21-11-12-25(37-5)26(15-21)39-40(35,36)24-10-6-8-22(16-24)29(30,31)32/h6-13,15-16,20H,14,17-19H2,1-5H3/t20-/m0/s1
InChIKeyRMUUAYMIXDVBJW-FQEVSTJZSA-N
XLogP7.07
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate with MolForge

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Related Compounds

[5-[[furan-2-ylmethyl-[3-(trifluoromethyl)benzoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4166499
[2-[[furan-2-ylmethyl(3-methylbutanoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71959632
[5-[[furan-2-ylmethyl(naphthalen-1-ylsulfonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3398056
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644
[5-[[(2-chlorobenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955211
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
(3R)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970706
(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970707
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731

Frequently Asked Questions

What is the IUPAC name of [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate (CID 98402937) is [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(CN(Cc2ccco2)C(=O)C[C@H](C)CC(C)(C)C)cc1OS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is RMUUAYMIXDVBJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34F3NO6S/c1-20(17-28(2,3)4)14-27(34)33(19-23-9-7-13-38-23)18-21-11-12-25(37-5)26(15-21)39-40(35,36)24-10-6-8-22(16-24)29(30,31)32/h6-13,15-16,20H,14,17-19H2,1-5H3/t20-/m0/s1.
What are the key properties of [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate?
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 581.65 g/mol, XLogP of 7.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 98402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).