[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C24H23FN2O6S — CID 5219267

IUPAC[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23FN2O6S/c1-3-17(2)26(24(28)19-6-10-21(11-7-19)27(29)30)16-18-4-12-22(13-5-18)33-34(31,32)23-14-8-20(25)9-15-23/h4-15,17H,3,16H2,1-2H3
InChIKeyVLLDNRQVFCCVMQ-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.94
Rot. Bonds9

About [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 5219267) has the molecular formula C24H23FN2O6S and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID5219267
Molecular FormulaC24H23FN2O6S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H23FN2O6S/c1-3-17(2)26(24(28)19-6-10-21(11-7-19)27(29)30)16-18-4-12-22(13-5-18)33-34(31,32)23-14-8-20(25)9-15-23/h4-15,17H,3,16H2,1-2H3
InChIKeyVLLDNRQVFCCVMQ-UHFFFAOYSA-N
XLogP4.94
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 5219267) is [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is VLLDNRQVFCCVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6S/c1-3-17(2)26(24(28)19-6-10-21(11-7-19)27(29)30)16-18-4-12-22(13-5-18)33-34(31,32)23-14-8-20(25)9-15-23/h4-15,17H,3,16H2,1-2H3.
What are the key properties of [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 486.52 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl-(4-nitrobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 5219267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).