[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C27H29F2NO5S — CID 46135313

IUPAC[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F2NO5S/c1-27(2,3)16-26(31)30(17-19-5-8-21(28)9-6-19)18-20-7-14-24(34-4)25(15-20)35-36(32,33)23-12-10-22(29)11-13-23/h5-15H,16-18H2,1-4H3
InChIKeyXTLFYIVXZZJJNP-UHFFFAOYSA-N
MW517.59 g/mol
LogP5.71
Rot. Bonds9

About [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 46135313) has the molecular formula C27H29F2NO5S and a molecular weight of 517.59 g/mol. Its IUPAC name is [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID46135313
Molecular FormulaC27H29F2NO5S
Molecular Weight517.59 g/mol
Exact Mass517.17
IUPAC Name[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H29F2NO5S/c1-27(2,3)16-26(31)30(17-19-5-8-21(28)9-6-19)18-20-7-14-24(34-4)25(15-20)35-36(32,33)23-12-10-22(29)11-13-23/h5-15H,16-18H2,1-4H3
InChIKeyXTLFYIVXZZJJNP-UHFFFAOYSA-N
XLogP5.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4575355
[5-[[3,3-dimethylbutanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955651
[5-[[3-cyclopentylpropanoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5218582
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 18736111
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135776
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021

Frequently Asked Questions

What is the IUPAC name of [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 46135313) is [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COc1ccc(CN(Cc2ccc(F)cc2)C(=O)CC(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is XTLFYIVXZZJJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO5S/c1-27(2,3)16-26(31)30(17-19-5-8-21(28)9-6-19)18-20-7-14-24(34-4)25(15-20)35-36(32,33)23-12-10-22(29)11-13-23/h5-15H,16-18H2,1-4H3.
What are the key properties of [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 517.59 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46135313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).