[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

C25H24Cl2FNO5S — CID 98421321

IUPAC[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H24Cl2FNO5S/c1-4-16(2)29(25(30)19-7-5-6-8-22(19)28)15-17-9-12-23(33-3)24(13-17)34-35(31,32)18-10-11-20(26)21(27)14-18/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyWRDMARJGORFBCC-INIZCTEOSA-N
MW540.44 g/mol
LogP6.35
Rot. Bonds9

About [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate

[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (PubChem CID 98421321) has the molecular formula C25H24Cl2FNO5S and a molecular weight of 540.44 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
PubChem CID98421321
Molecular FormulaC25H24Cl2FNO5S
Molecular Weight540.44 g/mol
Exact Mass539.07
IUPAC Name[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1ccccc1F
InChIInChI=1S/C25H24Cl2FNO5S/c1-4-16(2)29(25(30)19-7-5-6-8-22(19)28)15-17-9-12-23(33-3)24(13-17)34-35(31,32)18-10-11-20(26)21(27)14-18/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1
InChIKeyWRDMARJGORFBCC-INIZCTEOSA-N
XLogP6.35
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.44
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate 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

[5-[[butan-2-yl-(2-chlorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956868
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421307
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[5-[[[(2S)-butan-2-yl]-(naphthalene-1-carbonyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98335920
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[5-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 71956885
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[5-[[(2-chlorobenzoyl)-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5010094

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate (CID 98421321) is [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)C(=O)c1ccccc1F.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
The InChIKey is WRDMARJGORFBCC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H24Cl2FNO5S/c1-4-16(2)29(25(30)19-7-5-6-8-22(19)28)15-17-9-12-23(33-3)24(13-17)34-35(31,32)18-10-11-20(26)21(27)14-18/h5-14,16H,4,15H2,1-3H3/t16-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate?
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate has a molecular weight of 540.44 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate is sourced from PubChem (CID 98421321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).