[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

C24H33FN2O5S — CID 83283083

IUPAC[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)CC(C)(C)C)c2)cc1F
InChIInChI=1S/C24H33FN2O5S/c1-24(2,3)16-23(28)27(13-12-26(4)5)17-18-8-7-9-19(14-18)32-33(29,30)20-10-11-22(31-6)21(25)15-20/h7-11,14-15H,12-13,16-17H2,1-6H3
InChIKeyMUESEYZXLQJGJA-UHFFFAOYSA-N
MW480.60 g/mol
LogP3.93
Rot. Bonds10

About [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate

[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (PubChem CID 83283083) has the molecular formula C24H33FN2O5S and a molecular weight of 480.60 g/mol. Its IUPAC name is [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
PubChem CID83283083
Molecular FormulaC24H33FN2O5S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)CC(C)(C)C)c2)cc1F
InChIInChI=1S/C24H33FN2O5S/c1-24(2,3)16-23(28)27(13-12-26(4)5)17-18-8-7-9-19(14-18)32-33(29,30)20-10-11-22(31-6)21(25)15-20/h7-11,14-15H,12-13,16-17H2,1-6H3
InChIKeyMUESEYZXLQJGJA-UHFFFAOYSA-N
XLogP3.93
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 53.93
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

[3-[[2-methylpropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956747
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 71956720
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[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
[3-[[3,3-dimethylbutanoyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301795
[3-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3320027
[3-[[2-methoxyethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519045
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775380

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The IUPAC name of [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate (CID 83283083) is [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The canonical SMILES for [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(CN(CCN(C)C)C(=O)CC(C)(C)C)c2)cc1F.
What is the InChIKey of [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
The InChIKey is MUESEYZXLQJGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O5S/c1-24(2,3)16-23(28)27(13-12-26(4)5)17-18-8-7-9-19(14-18)32-33(29,30)20-10-11-22(31-6)21(25)15-20/h7-11,14-15H,12-13,16-17H2,1-6H3.
What are the key properties of [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate?
[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate has a molecular weight of 480.60 g/mol, XLogP of 3.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate is sourced from PubChem (CID 83283083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).