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

C24H18N4O8S2 — CID 88564598

IUPAC[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=O)(=O)c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C24H18N4O8S2/c1-34-20-7-11-22(12-8-20)38(32,33)36-28-24(15-26)19-4-2-3-18(13-19)23(14-25)27-35-37(30,31)21-9-5-17(16-29)6-10-21/h2-13,29H,16H2,1H3
InChIKeyMBZXKSMDLGZRNP-UHFFFAOYSA-N
MW554.56 g/mol
LogP2.45
Rot. Bonds10

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

[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate (PubChem CID 88564598) 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-(hydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Name[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
PubChem CID88564598
Molecular FormulaC24H18N4O8S2
Molecular Weight554.56 g/mol
Exact Mass554.06
IUPAC Name[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=O)(=O)c3ccc(CO)cc3)c2)cc1
InChIInChI=1S/C24H18N4O8S2/c1-34-20-7-11-22(12-8-20)38(32,33)36-28-24(15-26)19-4-2-3-18(13-19)23(14-25)27-35-37(30,31)21-9-5-17(16-29)6-10-21/h2-13,29H,16H2,1H3
InChIKeyMBZXKSMDLGZRNP-UHFFFAOYSA-N
XLogP2.45
TPSA188.50 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 52.45
H-Bond Donors ≤ 51
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

(Z,E)-2-(4-Methoxyphenyl)-2-[(4-methylphenylsulphonyl)oxyimino]acetonitrile
CID 13073187
[(E)-1-[4-[3-[4-[(Z)-N-(4-methoxyphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] 4-(hydroxymethyl)benzenesulfonate
CID 58031080
[(Z)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
CID 15404181
[(E)-[cyano-(3-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 20265400
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 22184235
[(E)-[cyano-[3-[(Z)-C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
CID 22934461
(4-Methoxyphenyl){[(4-methylbenzene-1-sulfonyl)oxy]imino}acetonitrile
CID 53395461
[[Cyano-(3-methoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 53827345
[[Cyano-(4-methoxyphenyl)methylidene]amino] 4-dodecylbenzenesulfonate
CID 53909804
[(Z)-[cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 58664727
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-methoxybenzenesulfonate
CID 59892581
[[Cyano-(3-phenylmethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 72386237

Frequently Asked Questions

What is the IUPAC name of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate?
The IUPAC name of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate (CID 88564598) is [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate.
What is the SMILES notation for [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate?
The canonical SMILES for [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate is COc1ccc(S(=O)(=O)ON=C(C#N)c2cccc(C(C#N)=NOS(=O)(=O)c3ccc(CO)cc3)c2)cc1.
What is the InChIKey of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate?
The InChIKey is MBZXKSMDLGZRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O8S2/c1-34-20-7-11-22(12-8-20)38(32,33)36-28-24(15-26)19-4-2-3-18(13-19)23(14-25)27-35-37(30,31)21-9-5-17(16-29)6-10-21/h2-13,29H,16H2,1H3.
What are the key properties of [[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate?
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate has a molecular weight of 554.56 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 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-(hydroxymethyl)benzenesulfonate is sourced from PubChem (CID 88564598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).