3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide

C23H19F3N4O3S — CID 54421193

IUPAC3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES[H]/N=C(\N)c1cccc(C(=CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)19(15-4-3-5-16(12-15)22(27)28)13-21(31)30-17-10-8-14(9-11-17)18-6-1-2-7-20(18)34(29,32)33/h1-13H,(H3,27,28)(H,30,31)(H2,29,32,33)
InChIKeyWAXJHHIORWYCRK-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.87
Rot. Bonds6

About 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide

3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide (PubChem CID 54421193) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
PubChem CID54421193
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILES[H]/N=C(\N)c1cccc(C(=CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)19(15-4-3-5-16(12-15)22(27)28)13-21(31)30-17-10-8-14(9-11-17)18-6-1-2-7-20(18)34(29,32)33/h1-13H,(H3,27,28)(H,30,31)(H2,29,32,33)
InChIKeyWAXJHHIORWYCRK-UHFFFAOYSA-N
XLogP3.87
TPSA139.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
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2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
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2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
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(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
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2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
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CID 151427042
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
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2-(3-carbamimidoyl-4-fluorophenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyridine-4-carboxamide
CID 10300003
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CID 10029239

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The IUPAC name of 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide (CID 54421193) is 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide is [H]/N=C(\N)c1cccc(C(=CC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The InChIKey is WAXJHHIORWYCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)19(15-4-3-5-16(12-15)22(27)28)13-21(31)30-17-10-8-14(9-11-17)18-6-1-2-7-20(18)34(29,32)33/h1-13H,(H3,27,28)(H,30,31)(H2,29,32,33).
What are the key properties of 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide has a molecular weight of 488.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide is sourced from PubChem (CID 54421193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).