1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea

C21H18F3N5O3S — CID 10005247

IUPAC1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)c1
InChIInChI=1S/C21H18F3N5O3S/c22-17-8-9-18(23)19(24)16(17)11-27-33(31,32)15-6-4-13(5-7-15)28-21(30)29-14-3-1-2-12(10-14)20(25)26/h1-10,27H,11H2,(H3,25,26)(H2,28,29,30)
InChIKeyAZJCDJCDYCDJPQ-UHFFFAOYSA-N
MW477.47 g/mol
LogP3.51
Rot. Bonds7

About 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea

1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea (PubChem CID 10005247) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea
PubChem CID10005247
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)c1
InChIInChI=1S/C21H18F3N5O3S/c22-17-8-9-18(23)19(24)16(17)11-27-33(31,32)15-6-4-13(5-7-15)28-21(30)29-14-3-1-2-12(10-14)20(25)26/h1-10,27H,11H2,(H3,25,26)(H2,28,29,30)
InChIKeyAZJCDJCDYCDJPQ-UHFFFAOYSA-N
XLogP3.51
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea (CID 10005247) is 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea is [H]/N=C(\N)c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea?
The InChIKey is AZJCDJCDYCDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c22-17-8-9-18(23)19(24)16(17)11-27-33(31,32)15-6-4-13(5-7-15)28-21(30)29-14-3-1-2-12(10-14)20(25)26/h1-10,27H,11H2,(H3,25,26)(H2,28,29,30).
What are the key properties of 1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea?
1-(3-carbamimidoylphenyl)-3-[4-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea has a molecular weight of 477.47 g/mol, XLogP of 3.51, 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-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea is sourced from PubChem (CID 10005247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).