[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C26H29FN2O6S — CID 3703673

IUPAC[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29FN2O6S/c1-18-5-9-22(15-19(18)2)28-26(30)29(13-14-33-3)17-20-6-12-24(34-4)25(16-20)35-36(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30)
InChIKeyATFURPZGQZASQD-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.90
Rot. Bonds10

About [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 3703673) has the molecular formula C26H29FN2O6S and a molecular weight of 516.59 g/mol. Its IUPAC name is [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID3703673
Molecular FormulaC26H29FN2O6S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C26H29FN2O6S/c1-18-5-9-22(15-19(18)2)28-26(30)29(13-14-33-3)17-20-6-12-24(34-4)25(16-20)35-36(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30)
InChIKeyATFURPZGQZASQD-UHFFFAOYSA-N
XLogP4.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.90
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-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[5-[[(2-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 46135347
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[4-[[(4-fluorophenyl)methyl-[(4-methoxyphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5189862
[5-[[tert-butylcarbamoyl(furan-2-ylmethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4536731
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600

Frequently Asked Questions

What is the IUPAC name of [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 3703673) is [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is COCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is ATFURPZGQZASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O6S/c1-18-5-9-22(15-19(18)2)28-26(30)29(13-14-33-3)17-20-6-12-24(34-4)25(16-20)35-36(31,32)23-10-7-21(27)8-11-23/h5-12,15-16H,13-14,17H2,1-4H3,(H,28,30).
What are the key properties of [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 516.59 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 3703673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).