1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea

C21H20FN5O3S — CID 20872464

IUPAC1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C21H20FN5O3S/c22-16-6-4-14(5-7-16)13-25-31(29,30)19-10-8-17(9-11-19)26-21(28)27-18-3-1-2-15(12-18)20(23)24/h1-12,25H,13H2,(H3,23,24)(H2,26,27,28)
InChIKeyQTNNQPXWDQUNSF-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.23
Rot. Bonds7

About 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea

1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea (PubChem CID 20872464) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea
PubChem CID20872464
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)c1
InChIInChI=1S/C21H20FN5O3S/c22-16-6-4-14(5-7-16)13-25-31(29,30)19-10-8-17(9-11-19)26-21(28)27-18-3-1-2-15(12-18)20(23)24/h1-12,25H,13H2,(H3,23,24)(H2,26,27,28)
InChIKeyQTNNQPXWDQUNSF-UHFFFAOYSA-N
XLogP3.23
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea (CID 20872464) is 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea?
The InChIKey is QTNNQPXWDQUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-16-6-4-14(5-7-16)13-25-31(29,30)19-10-8-17(9-11-19)26-21(28)27-18-3-1-2-15(12-18)20(23)24/h1-12,25H,13H2,(H3,23,24)(H2,26,27,28).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea has a molecular weight of 441.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylphenyl)-3-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]urea is sourced from PubChem (CID 20872464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).