lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide

C23H19FILiN4O3S — CID 142012330

IUPAClithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1I)c1cccc(C(=[N-])N)c1.[Li+]
InChIInChI=1S/C23H19FIN4O3S.Li/c1-13(14-5-4-6-16(11-14)22(26)27)21(24)23(30)29-19-10-9-15(12-18(19)25)17-7-2-3-8-20(17)33(28,31)32;/h2-12H,1H3,(H5-,26,27,28,29,30,31,32);/q-1;+1/b21-13+;
InChIKeyTULXMKHHVYGFOZ-PGCULMPHSA-N
MW584.34 g/mol
LogP1.22
Rot. Bonds6

About lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide

lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide (PubChem CID 142012330) has the molecular formula C23H19FILiN4O3S and a molecular weight of 584.34 g/mol. Its IUPAC name is lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide.

Molecular Properties

Compound Namelithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
PubChem CID142012330
Molecular FormulaC23H19FILiN4O3S
Molecular Weight584.34 g/mol
Exact Mass584.04
IUPAC Namelithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1I)c1cccc(C(=[N-])N)c1.[Li+]
InChIInChI=1S/C23H19FIN4O3S.Li/c1-13(14-5-4-6-16(11-14)22(26)27)21(24)23(30)29-19-10-9-15(12-18(19)25)17-7-2-3-8-20(17)33(28,31)32;/h2-12H,1H3,(H5-,26,27,28,29,30,31,32);/q-1;+1/b21-13+;
InChIKeyTULXMKHHVYGFOZ-PGCULMPHSA-N
XLogP1.22
TPSA137.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
amino 2-[3-bromo-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341391
amino 2-[3-fluoro-4-[[(E)-2-fluoro-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]but-2-enoyl]amino]phenyl]benzenesulfinate
CID 21341394
2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
CID 142029949
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)tetrazole-5-carboxamide
CID 20595239
amino 2-[4-[[3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-hydroxyphenyl]benzenesulfinate
CID 72590274
N-[[2-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide
CID 142837201
3-(3-carbamimidoylphenyl)-4,4,4-trifluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 54421193
2-(4-amino-3-sulfanylphenyl)benzenesulfonamide
CID 142012293

Frequently Asked Questions

What is the IUPAC name of lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide?
The IUPAC name of lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide (CID 142012330) is lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide.
What is the SMILES notation for lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide?
The canonical SMILES for lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1I)c1cccc(C(=[N-])N)c1.[Li+].
What is the InChIKey of lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide?
The InChIKey is TULXMKHHVYGFOZ-PGCULMPHSA-N. The full InChI is InChI=1S/C23H19FIN4O3S.Li/c1-13(14-5-4-6-16(11-14)22(26)27)21(24)23(30)29-19-10-9-15(12-18(19)25)17-7-2-3-8-20(17)33(28,31)32;/h2-12H,1H3,(H5-,26,27,28,29,30,31,32);/q-1;+1/b21-13+;.
What are the key properties of lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide?
lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide has a molecular weight of 584.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [amino-[3-[(E)-3-fluoro-4-[2-iodo-4-(2-sulfamoylphenyl)anilino]-4-oxobut-2-en-2-yl]phenyl]methylidene]azanide is sourced from PubChem (CID 142012330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).