[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

C18H19N3O8S — CID 6908536

IUPAC[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C18H19N3O8S/c1-4-28-18(22)20-19-11-13-6-8-16(17(9-13)27-3)29-30(25,26)14-7-5-12(2)15(10-14)21(23)24/h5-11H,4H2,1-3H3,(H,20,22)/b19-11+
InChIKeyBCWQWZINAXZFMV-YBFXNURJSA-N
MW437.43 g/mol
LogP2.76
Rot. Bonds8

About [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate

[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 6908536) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
PubChem CID6908536
Molecular FormulaC18H19N3O8S
Molecular Weight437.43 g/mol
Exact Mass437.09
IUPAC Name[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
SMILESCCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C18H19N3O8S/c1-4-28-18(22)20-19-11-13-6-8-16(17(9-13)27-3)29-30(25,26)14-7-5-12(2)15(10-14)21(23)24/h5-11H,4H2,1-3H3,(H,20,22)/b19-11+
InChIKeyBCWQWZINAXZFMV-YBFXNURJSA-N
XLogP2.76
TPSA146.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3471004
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 6894052
3,4-dimethoxy-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 9232133
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
[4-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 126176478
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 3932542
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 26888690
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
[4-[(Z)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 126355878
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?
The IUPAC name of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate (CID 6908536) is [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is CCOC(=O)N/N=C/c1ccc(OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?
The InChIKey is BCWQWZINAXZFMV-YBFXNURJSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-4-28-18(22)20-19-11-13-6-8-16(17(9-13)27-3)29-30(25,26)14-7-5-12(2)15(10-14)21(23)24/h5-11H,4H2,1-3H3,(H,20,22)/b19-11+.
What are the key properties of [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate?
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 437.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 6908536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).