(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide

C23H20BrFN4O4S — CID 152758194

IUPAC(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H20BrFN4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,31H,1H3,(H2,26,29)(H,28,30)(H2,27,32,33)/b21-13+
InChIKeyHLGBDNLDFRXNIZ-FYJGNVAPSA-N
MW547.41 g/mol
LogP4.20
Rot. Bonds6

About (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide

(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide (PubChem CID 152758194) has the molecular formula C23H20BrFN4O4S and a molecular weight of 547.41 g/mol. Its IUPAC name is (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
PubChem CID152758194
Molecular FormulaC23H20BrFN4O4S
Molecular Weight547.41 g/mol
Exact Mass546.04
IUPAC Name(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(N)=NO)c1
InChIInChI=1S/C23H20BrFN4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,31H,1H3,(H2,26,29)(H,28,30)(H2,27,32,33)/b21-13+
InChIKeyHLGBDNLDFRXNIZ-FYJGNVAPSA-N
XLogP4.20
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.41
LogP ≤ 54.20
H-Bond Donors ≤ 54
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 142012260
amino 2-[3-bromo-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341391
lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
CID 142012330
(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 177496755
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304
amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341394
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
N-(2-bromo-4-fluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333248
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
CID 90959665

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide?
The IUPAC name of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide (CID 152758194) is (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(N)=NO)c1.
What is the InChIKey of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide?
The InChIKey is HLGBDNLDFRXNIZ-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H20BrFN4O4S/c1-13(14-5-4-6-16(11-14)22(26)29-31)21(25)23(30)28-19-10-9-15(12-18(19)24)17-7-2-3-8-20(17)34(27,32)33/h2-12,31H,1H3,(H2,26,29)(H,28,30)(H2,27,32,33)/b21-13+.
What are the key properties of (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide?
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide has a molecular weight of 547.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide is sourced from PubChem (CID 152758194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).