[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C27H32FNO5S — CID 3419767

IUPAC[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(CC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1)CC(C)(C)C
InChIInChI=1S/C27H32FNO5S/c1-20(17-27(2,3)4)16-26(30)29(19-24-6-5-15-33-24)18-21-7-11-23(12-8-21)34-35(31,32)25-13-9-22(28)10-14-25/h5-15,20H,16-19H2,1-4H3
InChIKeyAKNGWWLPPGUJAG-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.18
Rot. Bonds10

About [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3419767) has the molecular formula C27H32FNO5S and a molecular weight of 501.62 g/mol. Its IUPAC name is [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3419767
Molecular FormulaC27H32FNO5S
Molecular Weight501.62 g/mol
Exact Mass501.20
IUPAC Name[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(CC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1)CC(C)(C)C
InChIInChI=1S/C27H32FNO5S/c1-20(17-27(2,3)4)16-26(30)29(19-24-6-5-15-33-24)18-21-7-11-23(12-8-21)34-35(31,32)25-13-9-22(28)10-14-25/h5-15,20H,16-19H2,1-4H3
InChIKeyAKNGWWLPPGUJAG-UHFFFAOYSA-N
XLogP6.18
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.18
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-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
[4-[[cyclopropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019384
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[5-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402937
[3-[[furan-2-ylmethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5179986
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045
[3-[[acetyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4517681
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetamide
CID 3294592
N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 3433525
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232

Frequently Asked Questions

What is the IUPAC name of [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3419767) is [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(CC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)Cc1ccco1)CC(C)(C)C.
What is the InChIKey of [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is AKNGWWLPPGUJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO5S/c1-20(17-27(2,3)4)16-26(30)29(19-24-6-5-15-33-24)18-21-7-11-23(12-8-21)34-35(31,32)25-13-9-22(28)10-14-25/h5-15,20H,16-19H2,1-4H3.
What are the key properties of [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 501.62 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3419767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).