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

C94H84F4N16O18S4 — CID 172931230

IUPACamino 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
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1.C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1cccc(/C(N)=N/O)c1.[H]/N=C(\N)c1ccc(O)c(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1.[H]/N=C(\N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1
InChIInChI=1S/C25H21FN4O4S.2C23H21FN4O5S.C23H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28;1-13(14-5-4-6-16(11-14)22(25)28-31)21(24)23(30)27-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)34(32)33-26;1-12(16-10-14(22(25)26)7-9-18(16)29)21(24)23(31)28-17-8-6-13(11-19(17)30)15-4-2-3-5-20(15)34(32)33-27;1-13(14-5-4-6-16(11-14)22(25)26)21(24)23(30)28-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)33(31)32-27/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32);2-12,29,31H,26H2,1H3,(H2,25,28)(H,27,30);2-11,29-30H,27H2,1H3,(H3,25,26)(H,28,31);2-12,29H,27H2,1H3,(H3,25,26)(H,28,30)/b23-14+;21-13+;21-12+;21-13+
InChIKeyQQFWQOCMTRVLQI-KUWUBQNYSA-N
MW1930.06 g/mol
LogP14.74
Rot. Bonds27

About 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

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 (PubChem CID 172931230) has the molecular formula C94H84F4N16O18S4 and a molecular weight of 1930.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameamino 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
PubChem CID172931230
Molecular FormulaC94H84F4N16O18S4
Molecular Weight1930.06 g/mol
Exact Mass1928.50
IUPAC Nameamino 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
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1.C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1cccc(/C(N)=N/O)c1.[H]/N=C(\N)c1ccc(O)c(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1.[H]/N=C(\N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1
InChIInChI=1S/C25H21FN4O4S.2C23H21FN4O5S.C23H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28;1-13(14-5-4-6-16(11-14)22(25)28-31)21(24)23(30)27-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)34(32)33-26;1-12(16-10-14(22(25)26)7-9-18(16)29)21(24)23(31)28-17-8-6-13(11-19(17)30)15-4-2-3-5-20(15)34(32)33-27;1-13(14-5-4-6-16(11-14)22(25)26)21(24)23(30)28-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)33(31)32-27/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32);2-12,29,31H,26H2,1H3,(H2,25,28)(H,27,30);2-11,29-30H,27H2,1H3,(H3,25,26)(H,28,31);2-12,29H,27H2,1H3,(H3,25,26)(H,28,30)/b23-14+;21-13+;21-12+;21-13+
InChIKeyQQFWQOCMTRVLQI-KUWUBQNYSA-N
XLogP14.74
TPSA624.09 Ų
H-Bond Donors20
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001930.06
LogP ≤ 514.74
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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'}

Analyze 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 with MolForge

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Related Compounds

amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
CID 72590274
amino 2-[6-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-pyridinyl]benzenesulfinate
CID 59895111
amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341394
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluoro-3-[3-(N'-hydroxycarbamimidoyl)phenyl]but-2-enamide
CID 152758194
(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]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304
(E)-2-fluoro-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 177496755
lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
CID 142012330
ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
CID 160774903
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1ccc2ccnc(N)c2c1.C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(=O)ON)cc1O)c1cccc(/C(N)=N/O)c1.[H]/N=C(\N)c1ccc(O)c(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1.[H]/N=C(\N)c1cccc(/C(C)=C(/F)C(=O)Nc2ccc(-c3ccccc3S(=O)ON)cc2O)c1.
What is the InChIKey of 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?
The InChIKey is QQFWQOCMTRVLQI-KUWUBQNYSA-N. The full InChI is InChI=1S/C25H21FN4O4S.2C23H21FN4O5S.C23H21FN4O4S/c1-14(16-7-6-15-10-11-29-24(27)19(15)12-16)23(26)25(32)30-20-9-8-17(13-21(20)31)18-4-2-3-5-22(18)35(33)34-28;1-13(14-5-4-6-16(11-14)22(25)28-31)21(24)23(30)27-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)34(32)33-26;1-12(16-10-14(22(25)26)7-9-18(16)29)21(24)23(31)28-17-8-6-13(11-19(17)30)15-4-2-3-5-20(15)34(32)33-27;1-13(14-5-4-6-16(11-14)22(25)26)21(24)23(30)28-18-10-9-15(12-19(18)29)17-7-2-3-8-20(17)33(31)32-27/h2-13,31H,28H2,1H3,(H2,27,29)(H,30,32);2-12,29,31H,26H2,1H3,(H2,25,28)(H,27,30);2-11,29-30H,27H2,1H3,(H3,25,26)(H,28,31);2-12,29H,27H2,1H3,(H3,25,26)(H,28,30)/b23-14+;21-13+;21-12+;21-13+.
What are the key properties of 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?
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 has a molecular weight of 1930.06 g/mol, XLogP of 14.74, 27 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172931230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).