[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium

C26H27N6O3S+ — CID 142012231

IUPAC[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C(\N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[NH2+]/C=C\C=N\[H])c1
InChIInChI=1S/C26H26N6O3S/c27-13-4-14-31-17-21(19-5-3-6-20(15-19)26(28)29)16-25(33)32-22-11-9-18(10-12-22)23-7-1-2-8-24(23)36(30,34)35/h1-16,27,31H,17H2,(H3,28,29)(H,32,33)(H2,30,34,35)/p+1/b14-4-,21-16-,27-13+
InChIKeyFERIXOMZCILGGD-NNPKKGCJSA-O
MW503.61 g/mol
LogP2.03
Rot. Bonds10

About [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium

[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium (PubChem CID 142012231) has the molecular formula C26H27N6O3S+ and a molecular weight of 503.61 g/mol. Its IUPAC name is [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium.

Molecular Properties

Compound Name[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
PubChem CID142012231
Molecular FormulaC26H27N6O3S+
Molecular Weight503.61 g/mol
Exact Mass503.19
IUPAC Name[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C(\N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[NH2+]/C=C\C=N\[H])c1
InChIInChI=1S/C26H26N6O3S/c27-13-4-14-31-17-21(19-5-3-6-20(15-19)26(28)29)16-25(33)32-22-11-9-18(10-12-22)23-7-1-2-8-24(23)36(30,34)35/h1-16,27,31H,17H2,(H3,28,29)(H,32,33)(H2,30,34,35)/p+1/b14-4-,21-16-,27-13+
InChIKeyFERIXOMZCILGGD-NNPKKGCJSA-O
XLogP2.03
TPSA179.59 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-(3-carbamimidoylphenyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 10389524
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
4-(3-carbamimidoylanilino)sulfanyl-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 157107198
(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 10029239
2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium?
The IUPAC name of [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium (CID 142012231) is [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium.
What is the SMILES notation for [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium?
The canonical SMILES for [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium is [H]/N=C(\N)c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[NH2+]/C=C\C=N\[H])c1.
What is the InChIKey of [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium?
The InChIKey is FERIXOMZCILGGD-NNPKKGCJSA-O. The full InChI is InChI=1S/C26H26N6O3S/c27-13-4-14-31-17-21(19-5-3-6-20(15-19)26(28)29)16-25(33)32-22-11-9-18(10-12-22)23-7-1-2-8-24(23)36(30,34)35/h1-16,27,31H,17H2,(H3,28,29)(H,32,33)(H2,30,34,35)/p+1/b14-4-,21-16-,27-13+.
What are the key properties of [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium?
[(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium has a molecular weight of 503.61 g/mol, XLogP of 2.03, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-carbamimidoylphenyl)-4-oxo-4-[4-(2-sulfamoylphenyl)anilino]but-2-enyl]-[(Z)-3-iminoprop-1-enyl]azanium is sourced from PubChem (CID 142012231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).