[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

C20H15N5O8S — CID 3876384

IUPAC[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N5O8S/c21-34(31,32)17-8-9-18(19(11-17)25(29)30)23-22-12-13-4-6-16(7-5-13)33-20(26)14-2-1-3-15(10-14)24(27)28/h1-12,23H,(H2,21,31,32)
InChIKeyAKQHXGJWYSYLFR-UHFFFAOYSA-N
MW485.43 g/mol
LogP2.82
Rot. Bonds8

About [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate

[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 3876384) has the molecular formula C20H15N5O8S and a molecular weight of 485.43 g/mol. Its IUPAC name is [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID3876384
Molecular FormulaC20H15N5O8S
Molecular Weight485.43 g/mol
Exact Mass485.06
IUPAC Name[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
SMILESNS(=O)(=O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H15N5O8S/c21-34(31,32)17-8-9-18(19(11-17)25(29)30)23-22-12-13-4-6-16(7-5-13)33-20(26)14-2-1-3-15(10-14)24(27)28/h1-12,23H,(H2,21,31,32)
InChIKeyAKQHXGJWYSYLFR-UHFFFAOYSA-N
XLogP2.82
TPSA197.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
4-[2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4077408
[4-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate
CID 94844387
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
CID 6241136
2-[(Z)-[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]benzoic acid
CID 6303781
3-nitro-4-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 135752106
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6229262
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
methyl 4-[[(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)hydrazinylidene]methyl]benzoate
CID 4222783
4-[2-[[3,4-bis(phenylmethoxy)phenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4638398

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate (CID 3876384) is [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is NS(=O)(=O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is AKQHXGJWYSYLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O8S/c21-34(31,32)17-8-9-18(19(11-17)25(29)30)23-22-12-13-4-6-16(7-5-13)33-20(26)14-2-1-3-15(10-14)24(27)28/h1-12,23H,(H2,21,31,32).
What are the key properties of [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate?
[4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate has a molecular weight of 485.43 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-nitro-4-sulfamoylphenyl)hydrazinylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3876384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).