[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C31H30FNO4S — CID 3952767

IUPAC[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30FNO4S/c1-3-23(2)33(31(34)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26)22-24-14-18-28(19-15-24)37-38(35,36)29-20-16-27(32)17-21-29/h4-21,23,30H,3,22H2,1-2H3
InChIKeyZGNHGPQYEYTNDX-UHFFFAOYSA-N
MW531.65 g/mol
LogP6.55
Rot. Bonds10

About [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 3952767) has the molecular formula C31H30FNO4S and a molecular weight of 531.65 g/mol. Its IUPAC name is [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID3952767
Molecular FormulaC31H30FNO4S
Molecular Weight531.65 g/mol
Exact Mass531.19
IUPAC Name[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30FNO4S/c1-3-23(2)33(31(34)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26)22-24-14-18-28(19-15-24)37-38(35,36)29-20-16-27(32)17-21-29/h4-21,23,30H,3,22H2,1-2H3
InChIKeyZGNHGPQYEYTNDX-UHFFFAOYSA-N
XLogP6.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 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

[4-[[(2,2-diphenylacetyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4029221
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[butan-2-yl-[(3-methylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5215856
[4-[[[(2S)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516060
[4-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92516059
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[(2-phenylcyclopropanecarbonyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3981011
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948

Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 3952767) is [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is ZGNHGPQYEYTNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO4S/c1-3-23(2)33(31(34)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26)22-24-14-18-28(19-15-24)37-38(35,36)29-20-16-27(32)17-21-29/h4-21,23,30H,3,22H2,1-2H3.
What are the key properties of [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 531.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3952767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).