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

C23H21FN4O4S — CID 177496755

IUPAC(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C23H21FN4O4S/c1-14(15-6-8-17(9-7-15)22(25)28-30)21(24)23(29)27-18-12-10-16(11-13-18)19-4-2-3-5-20(19)33(26,31)32/h2-13,30H,1H3,(H2,25,28)(H,27,29)(H2,26,31,32)/b21-14+
InChIKeyJAHVUMLZCDNURR-KGENOOAVSA-N
MW468.51 g/mol
LogP3.43
Rot. Bonds6

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

(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide (PubChem CID 177496755) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
PubChem CID177496755
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C23H21FN4O4S/c1-14(15-6-8-17(9-7-15)22(25)28-30)21(24)23(29)27-18-12-10-16(11-13-18)19-4-2-3-5-20(19)33(26,31)32/h2-13,30H,1H3,(H2,25,28)(H,27,29)(H2,26,31,32)/b21-14+
InChIKeyJAHVUMLZCDNURR-KGENOOAVSA-N
XLogP3.43
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.43
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)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)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
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
1-[3-(N'-hydroxycarbamimidoyl)-N-propylanilino]-3-[4-(2-sulfamoylphenyl)phenyl]urea
CID 90984063
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952
4-[3-(N'-hydroxycarbamimidoyl)anilino]-N-[4-(2-sulfamoylphenyl)phenyl]oxane-4-carboxamide
CID 91127799
2-[3-(N'-hydroxycarbamimidoyl)phenyl]-5-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
CID 85372060
lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
CID 142012330
2-[4-[[(E)-1-naphthalen-2-yl-1-(propan-2-ylideneamino)prop-1-en-2-yl]amino]phenyl]benzenesulfonamide
CID 142050883
2-[3-(N'-hydroxycarbamimidoyl)phenoxy]-5-nitro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 73460716
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The IUPAC name of (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide (CID 177496755) is (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(/C(N)=N/O)cc1.
What is the InChIKey of (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The InChIKey is JAHVUMLZCDNURR-KGENOOAVSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-14(15-6-8-17(9-7-15)22(25)28-30)21(24)23(29)27-18-12-10-16(11-13-18)19-4-2-3-5-20(19)33(26,31)32/h2-13,30H,1H3,(H2,25,28)(H,27,29)(H2,26,31,32)/b21-14+.
What are the key properties of (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide has a molecular weight of 468.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide is sourced from PubChem (CID 177496755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).