[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

C32H32F2N2O5S — CID 46135668

IUPAC[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c(OS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C32H32F2N2O5S/c1-4-35(5-2)26-15-12-24(31(20-26)41-42(38,39)28-18-16-27(40-3)17-19-28)22-36(21-23-10-13-25(33)14-11-23)32(37)29-8-6-7-9-30(29)34/h6-20H,4-5,21-22H2,1-3H3
InChIKeyYUDBXGKJMQIKTF-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.43
Rot. Bonds12

About [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate

[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 46135668) has the molecular formula C32H32F2N2O5S and a molecular weight of 594.68 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID46135668
Molecular FormulaC32H32F2N2O5S
Molecular Weight594.68 g/mol
Exact Mass594.20
IUPAC Name[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c(OS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C32H32F2N2O5S/c1-4-35(5-2)26-15-12-24(31(20-26)41-42(38,39)28-18-16-27(40-3)17-19-28)22-36(21-23-10-13-25(33)14-11-23)32(37)29-8-6-7-9-30(29)34/h6-20H,4-5,21-22H2,1-3H3
InChIKeyYUDBXGKJMQIKTF-UHFFFAOYSA-N
XLogP6.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate 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-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[5-(diethylamino)-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83274413
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
2-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60631214
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[2-[[(2-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93301803

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 46135668) is [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is CCN(CC)c1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)c(OS(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is YUDBXGKJMQIKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N2O5S/c1-4-35(5-2)26-15-12-24(31(20-26)41-42(38,39)28-18-16-27(40-3)17-19-28)22-36(21-23-10-13-25(33)14-11-23)32(37)29-8-6-7-9-30(29)34/h6-20H,4-5,21-22H2,1-3H3.
What are the key properties of [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 594.68 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46135668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).