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

C25H25F2NO5S — CID 46123272

IUPAC[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H25F2NO5S/c1-4-17(2)28(25(29)21-7-5-6-8-22(21)27)16-18-9-14-23(32-3)24(15-18)33-34(30,31)20-12-10-19(26)11-13-20/h5-15,17H,4,16H2,1-3H3
InChIKeyGGQFMAXVNCVWGS-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.18
Rot. Bonds9

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

[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 46123272) has the molecular formula C25H25F2NO5S and a molecular weight of 489.54 g/mol. Its IUPAC name is [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID46123272
Molecular FormulaC25H25F2NO5S
Molecular Weight489.54 g/mol
Exact Mass489.14
IUPAC Name[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H25F2NO5S/c1-4-17(2)28(25(29)21-7-5-6-8-22(21)27)16-18-9-14-23(32-3)24(15-18)33-34(30,31)20-12-10-19(26)11-13-20/h5-15,17H,4,16H2,1-3H3
InChIKeyGGQFMAXVNCVWGS-UHFFFAOYSA-N
XLogP5.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.18
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

[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[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-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 46123272) is [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccccc1F.
What is the InChIKey of [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is GGQFMAXVNCVWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO5S/c1-4-17(2)28(25(29)21-7-5-6-8-22(21)27)16-18-9-14-23(32-3)24(15-18)33-34(30,31)20-12-10-19(26)11-13-20/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 489.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46123272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).