[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

C30H26F2N2O6S — CID 46135347

IUPAC[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H26F2N2O6S/c1-20(35)33-24-12-14-25(15-13-24)41(37,38)40-29-17-22(9-16-28(29)39-2)19-34(18-21-7-10-23(31)11-8-21)30(36)26-5-3-4-6-27(26)32/h3-17H,18-19H2,1-2H3,(H,33,35)
InChIKeyOBDALDKHABIBBV-UHFFFAOYSA-N
MW580.61 g/mol
LogP5.54
Rot. Bonds10

About [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate

[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135347) has the molecular formula C30H26F2N2O6S and a molecular weight of 580.61 g/mol. Its IUPAC name is [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
PubChem CID46135347
Molecular FormulaC30H26F2N2O6S
Molecular Weight580.61 g/mol
Exact Mass580.15
IUPAC Name[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
SMILESCOc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C30H26F2N2O6S/c1-20(35)33-24-12-14-25(15-13-24)41(37,38)40-29-17-22(9-16-28(29)39-2)19-34(18-21-7-10-23(31)11-8-21)30(36)26-5-3-4-6-27(26)32/h3-17H,18-19H2,1-2H3,(H,33,35)
InChIKeyOBDALDKHABIBBV-UHFFFAOYSA-N
XLogP5.54
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[4-[[(4-fluorophenyl)methyl-(2-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3897805
[4-chloro-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135749
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-(diethylamino)-2-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135668
N-[(3,4-dimethoxyphenyl)methyl]-2-fluoro-N-(pyridin-4-ylmethyl)benzamide
CID 42381836
[5-[[(2,6-dichlorobenzoyl)-(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 175511109
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3703673
[5-[[[(2S)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 3,4-dichlorobenzenesulfonate
CID 98421321
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067

Frequently Asked Questions

What is the IUPAC name of [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate (CID 46135347) is [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is COc1ccc(CN(Cc2ccc(F)cc2)C(=O)c2ccccc2F)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
The InChIKey is OBDALDKHABIBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O6S/c1-20(35)33-24-12-14-25(15-13-24)41(37,38)40-29-17-22(9-16-28(29)39-2)19-34(18-21-7-10-23(31)11-8-21)30(36)26-5-3-4-6-27(26)32/h3-17H,18-19H2,1-2H3,(H,33,35).
What are the key properties of [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate?
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate has a molecular weight of 580.61 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).