[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate

C24H18N4O8S2 — CID 15404181

IUPAC[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(/C(C#N)=N/OS(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C24H18N4O8S2/c1-33-19-6-10-21(11-7-19)37(29,30)35-27-23(15-25)17-4-3-5-18(14-17)24(16-26)28-36-38(31,32)22-12-8-20(34-2)9-13-22/h3-14H,1-2H3/b27-23+,28-24+
InChIKeyYLQVFPUTBANHEH-LMCGJEQXSA-N
MW554.56 g/mol
LogP2.97
Rot. Bonds10

About [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate

[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 15404181) has the molecular formula C24H18N4O8S2 and a molecular weight of 554.56 g/mol. Its IUPAC name is [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
PubChem CID15404181
Molecular FormulaC24H18N4O8S2
Molecular Weight554.56 g/mol
Exact Mass554.06
IUPAC Name[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(/C(C#N)=N/OS(=O)(=O)c3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C24H18N4O8S2/c1-33-19-6-10-21(11-7-19)37(29,30)35-27-23(15-25)17-4-3-5-18(14-17)24(16-26)28-36-38(31,32)22-12-8-20(34-2)9-13-22/h3-14H,1-2H3/b27-23+,28-24+
InChIKeyYLQVFPUTBANHEH-LMCGJEQXSA-N
XLogP2.97
TPSA177.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

{[3,4-dihydro-1(2H)-naphthalenylidenamino]oxy}(4-methoxyphenyl)dioxo-lambda~6~-sulfane
CID 9661673
N'-(diphenylmethylidene)-4-methoxybenzenesulfonohydrazide
CID 17249049
(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile
CID 13073187
3-O-[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[(Z)-[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 20670624
[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate
CID 21872476
bis[(Z)-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 23557622
[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 4-(benzenesulfonyloxy)benzenesulfonate
CID 59115138
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 59115155
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 4-methoxybenzenesulfonate
CID 59115180
[4-[[2,2,2-Trifluoro-1-(4-methoxyphenyl)ethylidene]amino]oxysulfonylphenyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 59115181
3-O-[[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]amino] 1-O-[[2,2,2-trifluoro-1-(4-methylphenyl)ethylidene]amino] benzene-1,3-disulfonate
CID 73694648
[(2,2,2-Trifluoro-1-phenylethylidene)amino] 4-methoxybenzenesulfonate
CID 73851715

Frequently Asked Questions

What is the IUPAC name of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate (CID 15404181) is [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)O/N=C(\C#N)c2cccc(/C(C#N)=N/OS(=O)(=O)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is YLQVFPUTBANHEH-LMCGJEQXSA-N. The full InChI is InChI=1S/C24H18N4O8S2/c1-33-19-6-10-21(11-7-19)37(29,30)35-27-23(15-25)17-4-3-5-18(14-17)24(16-26)28-36-38(31,32)22-12-8-20(34-2)9-13-22/h3-14H,1-2H3/b27-23+,28-24+.
What are the key properties of [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 554.56 g/mol, XLogP of 2.97, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 15404181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).