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

C24H18N4O8S2 — CID 59892581

IUPAC[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=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
InChIKeyYLQVFPUTBANHEH-UHFFFAOYSA-N
MW554.56 g/mol
LogP2.97
Rot. Bonds10

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

[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 59892581) has the molecular formula C24H18N4O8S2 and a molecular weight of 554.56 g/mol. Its IUPAC name is [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
PubChem CID59892581
Molecular FormulaC24H18N4O8S2
Molecular Weight554.56 g/mol
Exact Mass554.06
IUPAC Name[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=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
InChIKeyYLQVFPUTBANHEH-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate (CID 59892581) is [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=O)(=O)c3ccc(OC)cc3)c2)cc1.
What is the InChIKey of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is YLQVFPUTBANHEH-UHFFFAOYSA-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.
What are the key properties of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate?
[[cyano-[3-[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 [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 59892581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).