[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C27H30FNO5S — CID 5012510

IUPAC[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30FNO5S/c1-27(2,3)22-9-7-21(8-10-22)26(30)29(17-18-33-4)19-20-5-13-24(14-6-20)34-35(31,32)25-15-11-23(28)12-16-25/h5-16H,17-19H2,1-4H3
InChIKeyRJVPFZQDVISZCV-UHFFFAOYSA-N
MW499.60 g/mol
LogP5.18
Rot. Bonds9

About [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5012510) has the molecular formula C27H30FNO5S and a molecular weight of 499.60 g/mol. Its IUPAC name is [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5012510
Molecular FormulaC27H30FNO5S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCOCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30FNO5S/c1-27(2,3)22-9-7-21(8-10-22)26(30)29(17-18-33-4)19-20-5-13-24(14-6-20)34-35(31,32)25-15-11-23(28)12-16-25/h5-16H,17-19H2,1-4H3
InChIKeyRJVPFZQDVISZCV-UHFFFAOYSA-N
XLogP5.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-ethylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5178759
[4-[[(3,5-dichlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3888304
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[4-[[butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3356600
[4-[[3-cyclopentylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5158736
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[4-[[2-methoxyethyl-(4-methylbenzoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3664211
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584
[3-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4677746
[3-[[(3-chlorobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42664933

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5012510) is [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is COCCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is RJVPFZQDVISZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5S/c1-27(2,3)22-9-7-21(8-10-22)26(30)29(17-18-33-4)19-20-5-13-24(14-6-20)34-35(31,32)25-15-11-23(28)12-16-25/h5-16H,17-19H2,1-4H3.
What are the key properties of [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 499.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-tert-butylbenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5012510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).