[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate

C19H19N3O8S — CID 3800724

IUPAC[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3
InChIKeyURMANQHESLCSOL-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.93
Rot. Bonds7

About [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate

[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate (PubChem CID 3800724) has the molecular formula C19H19N3O8S and a molecular weight of 449.44 g/mol. Its IUPAC name is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
PubChem CID3800724
Molecular FormulaC19H19N3O8S
Molecular Weight449.44 g/mol
Exact Mass449.09
IUPAC Name[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3
InChIKeyURMANQHESLCSOL-UHFFFAOYSA-N
XLogP3.93
TPSA151.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

[(E)-[(2R)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-tert-butylbenzenesulfonate
CID 40822602
[(Z)-[(2S)-2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3,4,5-trimethoxybenzoate
CID 40822605
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] N-cyclohexylcarbamate
CID 3635551
7-(2,4-dinitrophenyl)azepan-2-one
CID 121009002
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
N-[(E)-[(2R)-2-(4-methylphenyl)sulfonylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98528154
1,2-bis[(4-methoxyphenyl)sulfonyl]-3,5-dinitrobenzene
CID 15808495
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995
2-(4-methoxyphenyl)sulfonyl-1-(3-nitrophenyl)ethanone
CID 70940154
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137

Frequently Asked Questions

What is the IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The IUPAC name of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate (CID 3800724) is [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate.
What is the SMILES notation for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The canonical SMILES for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON=C2CCCCC2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
The InChIKey is URMANQHESLCSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8S/c1-29-14-7-9-15(10-8-14)31(27,28)30-20-18-5-3-2-4-16(18)17-11-6-13(21(23)24)12-19(17)22(25)26/h6-12,16H,2-5H2,1H3.
What are the key properties of [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate?
[[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate has a molecular weight of 449.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 4-methoxybenzenesulfonate is sourced from PubChem (CID 3800724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).