[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate

C25H32N2O4S — CID 123370507

IUPAC[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-24(2,3)16-22(25(4,5)6)18-10-14-21(15-11-18)32(28,29)31-27-23(17-26)19-8-12-20(30-7)13-9-19/h8-15,22H,16H2,1-7H3
InChIKeyAXQLIBNIGJPTMQ-UHFFFAOYSA-N
MW456.61 g/mol
LogP5.89
Rot. Bonds7

About [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate

[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate (PubChem CID 123370507) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate.

Molecular Properties

Compound Name[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
PubChem CID123370507
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate
SMILESCOc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32N2O4S/c1-24(2,3)16-22(25(4,5)6)18-10-14-21(15-11-18)32(28,29)31-27-23(17-26)19-8-12-20(30-7)13-9-19/h8-15,22H,16H2,1-7H3
InChIKeyAXQLIBNIGJPTMQ-UHFFFAOYSA-N
XLogP5.89
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
[[cyano-[3-[C-cyano-N-(4-methoxyphenyl)sulfonyloxycarbonimidoyl]phenyl]methylidene]amino] 4-(hydroxymethyl)benzenesulfonate
CID 88564598
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] 4-methylbenzenesulfonate
CID 159199242
[(Z)-[cyano-(4-methylphenyl)methylidene]amino] naphthalene-2-sulfonate
CID 20662975
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
[[cyano-[4-(C-cyano-N-methylsulfonyloxycarbonimidoyl)phenyl]methylidene]amino] trifluoromethanesulfonate
CID 118391607
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
[[cyano-[4-(cyanomethyl)phenyl]methylidene]amino] benzenesulfonate
CID 150092447

Frequently Asked Questions

What is the IUPAC name of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate?
The IUPAC name of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate (CID 123370507) is [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate.
What is the SMILES notation for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate?
The canonical SMILES for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate is COc1ccc(C(C#N)=NOS(=O)(=O)c2ccc(C(CC(C)(C)C)C(C)(C)C)cc2)cc1.
What is the InChIKey of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate?
The InChIKey is AXQLIBNIGJPTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-24(2,3)16-22(25(4,5)6)18-10-14-21(15-11-18)32(28,29)31-27-23(17-26)19-8-12-20(30-7)13-9-19/h8-15,22H,16H2,1-7H3.
What are the key properties of [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate?
[[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate has a molecular weight of 456.61 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyano-(4-methoxyphenyl)methylidene]amino] 4-(2,2,5,5-tetramethylhexan-3-yl)benzenesulfonate is sourced from PubChem (CID 123370507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).