[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate

C22H25N3O7S — CID 40822602

IUPAC[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O7S/c1-22(2,3)15-8-11-17(12-9-15)33(30,31)32-23-20-7-5-4-6-18(20)19-13-10-16(24(26)27)14-21(19)25(28)29/h8-14,18H,4-7H2,1-3H3/b23-20+/t18-/m1/s1
InChIKeyGGTADLAAPJFJSF-HLNJFSBGSA-N
MW475.52 g/mol
LogP5.22
Rot. Bonds6

About [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate

[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate (PubChem CID 40822602) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
PubChem CID40822602
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)c1ccc(S(=O)(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O7S/c1-22(2,3)15-8-11-17(12-9-15)33(30,31)32-23-20-7-5-4-6-18(20)19-13-10-16(24(26)27)14-21(19)25(28)29/h8-14,18H,4-7H2,1-3H3/b23-20+/t18-/m1/s1
InChIKeyGGTADLAAPJFJSF-HLNJFSBGSA-N
XLogP5.22
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate?
The IUPAC name of [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate (CID 40822602) is [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate is CC(C)(C)c1ccc(S(=O)(=O)O/N=C2\CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate?
The InChIKey is GGTADLAAPJFJSF-HLNJFSBGSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-22(2,3)15-8-11-17(12-9-15)33(30,31)32-23-20-7-5-4-6-18(20)19-13-10-16(24(26)27)14-21(19)25(28)29/h8-14,18H,4-7H2,1-3H3/b23-20+/t18-/m1/s1.
What are the key properties of [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate?
[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate has a molecular weight of 475.52 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 40822602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).