[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C28H32FNO4S — CID 4257803

IUPAC[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32FNO4S/c1-20(2)18-30(27(31)22-9-11-23(12-10-22)28(3,4)5)19-21-7-6-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h6-17,20H,18-19H2,1-5H3
InChIKeyDIZDHVCCWDKHHN-UHFFFAOYSA-N
MW497.63 g/mol
LogP6.19
Rot. Bonds8

About [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4257803) has the molecular formula C28H32FNO4S and a molecular weight of 497.63 g/mol. Its IUPAC name is [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4257803
Molecular FormulaC28H32FNO4S
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H32FNO4S/c1-20(2)18-30(27(31)22-9-11-23(12-10-22)28(3,4)5)19-21-7-6-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h6-17,20H,18-19H2,1-5H3
InChIKeyDIZDHVCCWDKHHN-UHFFFAOYSA-N
XLogP6.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[benzoyl(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5048276
[3-[[(4-methoxybenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4120583
[3-[[(4-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4299123
[3-[[benzoyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3619943
[3-[[(3-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5047777
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[4-[[(3-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3540292
[3-[[(4-bromobenzoyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4682077
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[(2-ethoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5151865
[3-[[acetyl(2-methylpropyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811393
[3-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3624584

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4257803) is [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)CN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is DIZDHVCCWDKHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4S/c1-20(2)18-30(27(31)22-9-11-23(12-10-22)28(3,4)5)19-21-7-6-8-25(17-21)34-35(32,33)26-15-13-24(29)14-16-26/h6-17,20H,18-19H2,1-5H3.
What are the key properties of [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 497.63 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-tert-butylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4257803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).