amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate

C23H20F2N4O4S — CID 21341394

IUPACamino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1F)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C23H20F2N4O4S/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(32)33-27/h2-12,31H,27H2,1H3,(H2,26,29)(H,28,30)/b21-13+
InChIKeyQYIXHGYMQMFMQR-FYJGNVAPSA-N
MW486.50 g/mol
LogP3.84
Rot. Bonds7

About amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate

amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate (PubChem CID 21341394) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate.

Molecular Properties

Compound Nameamino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
PubChem CID21341394
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Nameamino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1F)c1cccc(/C(N)=N/O)c1
InChIInChI=1S/C23H20F2N4O4S/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(32)33-27/h2-12,31H,27H2,1H3,(H2,26,29)(H,28,30)/b21-13+
InChIKeyQYIXHGYMQMFMQR-FYJGNVAPSA-N
XLogP3.84
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

amino 2-[3-bromo-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341391
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
amino 2-[4-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-3-(3-carbamimidoylphenyl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate;amino 2-[4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
CID 172931230
amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
CID 72590274
(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 142012260
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
CID 90959665
N-(2,4-difluorophenyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43156113
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
N-[4-[3-(4-acetamido-3-fluorophenyl)-2-hydroxyphenyl]-2-fluorophenyl]acetamide
CID 166166783
ethane;methyl 3-[(Z)-N'-hydroxycarbamimidoyl]benzoate
CID 143509300
(E)-3-amino-N-[2-(3,4-difluorophenyl)phenyl]-2-(prop-2-enylideneamino)but-2-enamide
CID 130390701

Frequently Asked Questions

What is the IUPAC name of amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate?
The IUPAC name of amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate (CID 21341394) is amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate.
What is the SMILES notation for amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate?
The canonical SMILES for amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1F)c1cccc(/C(N)=N/O)c1.
What is the InChIKey of amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate?
The InChIKey is QYIXHGYMQMFMQR-FYJGNVAPSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/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(32)33-27/h2-12,31H,27H2,1H3,(H2,26,29)(H,28,30)/b21-13+.
What are the key properties of amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate?
amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate has a molecular weight of 486.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate is sourced from PubChem (CID 21341394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).