[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C21H20FNO4S2 — CID 46123192

IUPAC[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO4S2/c1-15(2)23(21(24)20-4-3-13-28-20)14-16-5-9-18(10-6-16)27-29(25,26)19-11-7-17(22)8-12-19/h3-13,15H,14H2,1-2H3
InChIKeyYNRWWYATNJNSCU-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.71
Rot. Bonds7

About [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 46123192) has the molecular formula C21H20FNO4S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID46123192
Molecular FormulaC21H20FNO4S2
Molecular Weight433.53 g/mol
Exact Mass433.08
IUPAC Name[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccs1
InChIInChI=1S/C21H20FNO4S2/c1-15(2)23(21(24)20-4-3-13-28-20)14-16-5-9-18(10-6-16)27-29(25,26)19-11-7-17(22)8-12-19/h3-13,15H,14H2,1-2H3
InChIKeyYNRWWYATNJNSCU-UHFFFAOYSA-N
XLogP4.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.71
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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Frequently Asked Questions

What is the IUPAC name of [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 46123192) is [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC(C)N(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1cccs1.
What is the InChIKey of [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is YNRWWYATNJNSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4S2/c1-15(2)23(21(24)20-4-3-13-28-20)14-16-5-9-18(10-6-16)27-29(25,26)19-11-7-17(22)8-12-19/h3-13,15H,14H2,1-2H3.
What are the key properties of [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 433.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 46123192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).