[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C25H26FNO5S — CID 93301845

IUPAC[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H26FNO5S/c1-4-18(2)27(25(28)23-10-5-6-11-24(23)26)17-19-8-7-9-21(16-19)32-33(29,30)22-14-12-20(31-3)13-15-22/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1
InChIKeyLUGODRSTSRILCW-GOSISDBHSA-N
MW471.55 g/mol
LogP5.04
Rot. Bonds9

About [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 93301845) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID93301845
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Name[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H26FNO5S/c1-4-18(2)27(25(28)23-10-5-6-11-24(23)26)17-19-8-7-9-21(16-19)32-33(29,30)22-14-12-20(31-3)13-15-22/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1
InChIKeyLUGODRSTSRILCW-GOSISDBHSA-N
XLogP5.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.04
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

[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301761
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[(2-fluorobenzoyl)-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3576260
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 93301845) is [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)c1ccccc1F.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is LUGODRSTSRILCW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-4-18(2)27(25(28)23-10-5-6-11-24(23)26)17-19-8-7-9-21(16-19)32-33(29,30)22-14-12-20(31-3)13-15-22/h5-16,18H,4,17H2,1-3H3/t18-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 471.55 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 93301845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).