[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate

C24H33FN2O4S — CID 93302234

IUPAC[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)c1ccccc1F
InChIInChI=1S/C24H33FN2O4S/c1-6-18(5)27(24(28)21-12-10-11-13-22(21)25)17-19-14-15-20(26(7-2)8-3)16-23(19)31-32(29,30)9-4/h10-16,18H,6-9,17H2,1-5H3/t18-/m1/s1
InChIKeyGPXSPMHQPXANLG-GOSISDBHSA-N
MW464.60 g/mol
LogP4.84
Rot. Bonds11

About [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate

[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate (PubChem CID 93302234) has the molecular formula C24H33FN2O4S and a molecular weight of 464.60 g/mol. Its IUPAC name is [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate.

Molecular Properties

Compound Name[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
PubChem CID93302234
Molecular FormulaC24H33FN2O4S
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
SMILESCC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)c1ccccc1F
InChIInChI=1S/C24H33FN2O4S/c1-6-18(5)27(24(28)21-12-10-11-13-22(21)25)17-19-14-15-20(26(7-2)8-3)16-23(19)31-32(29,30)9-4/h10-16,18H,6-9,17H2,1-5H3/t18-/m1/s1
InChIKeyGPXSPMHQPXANLG-GOSISDBHSA-N
XLogP4.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate 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-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272904
[2-[[[(2S)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 98370645
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
[2-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-5-(diethylamino)phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 83272900
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668
[4-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7430742
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83280793
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 46111020
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The IUPAC name of [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate (CID 93302234) is [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate.
What is the SMILES notation for [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The canonical SMILES for [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate is CC[C@@H](C)N(Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC)C(=O)c1ccccc1F.
What is the InChIKey of [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
The InChIKey is GPXSPMHQPXANLG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33FN2O4S/c1-6-18(5)27(24(28)21-12-10-11-13-22(21)25)17-19-14-15-20(26(7-2)8-3)16-23(19)31-32(29,30)9-4/h10-16,18H,6-9,17H2,1-5H3/t18-/m1/s1.
What are the key properties of [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate?
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate has a molecular weight of 464.60 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate is sourced from PubChem (CID 93302234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).