[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

C22H21N3O6S — CID 4571383

IUPAC[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNc2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H21N3O6S/c1-15-7-8-16(2)22(11-15)32(28,29)31-20-10-9-17(12-21(20)30-3)14-23-24-18-5-4-6-19(13-18)25(26)27/h4-14,24H,1-3H3
InChIKeyXFDFFJUNLDSVKV-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.43
Rot. Bonds8

About [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 4571383) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID4571383
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(C=NNc2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C22H21N3O6S/c1-15-7-8-16(2)22(11-15)32(28,29)31-20-10-9-17(12-21(20)30-3)14-23-24-18-5-4-6-19(13-18)25(26)27/h4-14,24H,1-3H3
InChIKeyXFDFFJUNLDSVKV-UHFFFAOYSA-N
XLogP4.43
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
[2-methoxy-4-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 6049347
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
3-methyl-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]aniline
CID 9060472
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 4571383) is [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is COc1cc(C=NNc2cccc([N+](=O)[O-])c2)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is XFDFFJUNLDSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-15-7-8-16(2)22(11-15)32(28,29)31-20-10-9-17(12-21(20)30-3)14-23-24-18-5-4-6-19(13-18)25(26)27/h4-14,24H,1-3H3.
What are the key properties of [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 455.49 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 4571383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).