[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H22FNO5S — CID 46110901

IUPAC[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C24H22FNO5S/c1-30-23-8-3-2-7-22(23)24(27)26(19-11-12-19)16-17-5-4-6-20(15-17)31-32(28,29)21-13-9-18(25)10-14-21/h2-10,13-15,19H,11-12,16H2,1H3
InChIKeyKIGWSHNMYLFPGV-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.41
Rot. Bonds8

About [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46110901) has the molecular formula C24H22FNO5S and a molecular weight of 455.51 g/mol. Its IUPAC name is [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46110901
Molecular FormulaC24H22FNO5S
Molecular Weight455.51 g/mol
Exact Mass455.12
IUPAC Name[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOc1ccccc1C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1
InChIInChI=1S/C24H22FNO5S/c1-30-23-8-3-2-7-22(23)24(27)26(19-11-12-19)16-17-5-4-6-20(15-17)31-32(28,29)21-13-9-18(25)10-14-21/h2-10,13-15,19H,11-12,16H2,1H3
InChIKeyKIGWSHNMYLFPGV-UHFFFAOYSA-N
XLogP4.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[cyclopropyl-(2-methoxybenzoyl)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

[3-[[(4-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110880
[4-[[cyclopropyl(naphthalene-1-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110924
[4-[[(2-chlorobenzoyl)-cyclopropylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71955416
[3-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110892
[3-[[cyclopropyl-[(4-ethylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42882349
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46110901) is [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COc1ccccc1C(=O)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C1CC1.
What is the InChIKey of [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KIGWSHNMYLFPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5S/c1-30-23-8-3-2-7-22(23)24(27)26(19-11-12-19)16-17-5-4-6-20(15-17)31-32(28,29)21-13-9-18(25)10-14-21/h2-10,13-15,19H,11-12,16H2,1H3.
What are the key properties of [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 455.51 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[cyclopropyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46110901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).