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

C22H29FN2O4S — CID 4541817

IUPAC[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)CC
InChIInChI=1S/C22H29FN2O4S/c1-4-6-15-24-22(26)25(17(3)5-2)16-18-7-11-20(12-8-18)29-30(27,28)21-13-9-19(23)10-14-21/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,26)
InChIKeyKBGSENKZZWDSIJ-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.70
Rot. Bonds10

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

[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 4541817) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID4541817
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCCCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)CC
InChIInChI=1S/C22H29FN2O4S/c1-4-6-15-24-22(26)25(17(3)5-2)16-18-7-11-20(12-8-18)29-30(27,28)21-13-9-19(23)10-14-21/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,26)
InChIKeyKBGSENKZZWDSIJ-UHFFFAOYSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 4541817) is [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CCCCNC(=O)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(C)CC.
What is the InChIKey of [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is KBGSENKZZWDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-4-6-15-24-22(26)25(17(3)5-2)16-18-7-11-20(12-8-18)29-30(27,28)21-13-9-19(23)10-14-21/h7-14,17H,4-6,15-16H2,1-3H3,(H,24,26).
What are the key properties of [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 436.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[butan-2-yl(butylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 4541817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).