[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C26H28FNO6S — CID 5098872

IUPAC[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1OC
InChIInChI=1S/C26H28FNO6S/c1-5-18(2)28(26(29)22-8-6-7-9-23(22)32-3)17-19-10-15-24(33-4)25(16-19)34-35(30,31)21-13-11-20(27)12-14-21/h6-16,18H,5,17H2,1-4H3
InChIKeyZIEHJAAYUKAVES-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.05
Rot. Bonds10

About [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 5098872) has the molecular formula C26H28FNO6S and a molecular weight of 501.58 g/mol. Its IUPAC name is [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID5098872
Molecular FormulaC26H28FNO6S
Molecular Weight501.58 g/mol
Exact Mass501.16
IUPAC Name[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1OC
InChIInChI=1S/C26H28FNO6S/c1-5-18(2)28(26(29)22-8-6-7-9-23(22)32-3)17-19-10-15-24(33-4)25(16-19)34-35(30,31)21-13-11-20(27)12-14-21/h6-16,18H,5,17H2,1-4H3
InChIKeyZIEHJAAYUKAVES-UHFFFAOYSA-N
XLogP5.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 5098872) is [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1OC.
What is the InChIKey of [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZIEHJAAYUKAVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO6S/c1-5-18(2)28(26(29)22-8-6-7-9-23(22)32-3)17-19-10-15-24(33-4)25(16-19)34-35(30,31)21-13-11-20(27)12-14-21/h6-16,18H,5,17H2,1-4H3.
What are the key properties of [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 501.58 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5098872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).