[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C25H25BrFNO5S — CID 42664941

IUPAC[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrFNO5S/c1-4-17(2)28(25(29)19-6-8-20(26)9-7-19)16-18-5-14-23(32-3)24(15-18)33-34(30,31)22-12-10-21(27)11-13-22/h5-15,17H,4,16H2,1-3H3
InChIKeyONGAOQRUIYVMJS-UHFFFAOYSA-N
MW550.45 g/mol
LogP5.81
Rot. Bonds9

About [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 42664941) has the molecular formula C25H25BrFNO5S and a molecular weight of 550.45 g/mol. Its IUPAC name is [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID42664941
Molecular FormulaC25H25BrFNO5S
Molecular Weight550.45 g/mol
Exact Mass549.06
IUPAC Name[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H25BrFNO5S/c1-4-17(2)28(25(29)19-6-8-20(26)9-7-19)16-18-5-14-23(32-3)24(15-18)33-34(30,31)22-12-10-21(27)11-13-22/h5-15,17H,4,16H2,1-3H3
InChIKeyONGAOQRUIYVMJS-UHFFFAOYSA-N
XLogP5.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.45
LogP ≤ 55.81
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-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[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
[5-[[butan-2-yl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[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-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 42664941) is [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is ONGAOQRUIYVMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFNO5S/c1-4-17(2)28(25(29)19-6-8-20(26)9-7-19)16-18-5-14-23(32-3)24(15-18)33-34(30,31)22-12-10-21(27)11-13-22/h5-15,17H,4,16H2,1-3H3.
What are the key properties of [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 550.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 42664941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).