N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide

C21H19N5O7S — CID 97058149

IUPACN-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O7S/c1-14(15-6-5-7-16(12-15)25(27)28)22-23-18-11-10-17(13-20(18)26(29)30)34(31,32)24-19-8-3-4-9-21(19)33-2/h3-13,23-24H,1-2H3/b22-14+
InChIKeyPGUYUNVKJJZHAB-HYARGMPZSA-N
MW485.48 g/mol
LogP4.15
Rot. Bonds9

About N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide

N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide (PubChem CID 97058149) has the molecular formula C21H19N5O7S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
PubChem CID97058149
Molecular FormulaC21H19N5O7S
Molecular Weight485.48 g/mol
Exact Mass485.10
IUPAC NameN-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N5O7S/c1-14(15-6-5-7-16(12-15)25(27)28)22-23-18-11-10-17(13-20(18)26(29)30)34(31,32)24-19-8-3-4-9-21(19)33-2/h3-13,23-24H,1-2H3/b22-14+
InChIKeyPGUYUNVKJJZHAB-HYARGMPZSA-N
XLogP4.15
TPSA166.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
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

N-(2-methoxyphenyl)-3-nitro-4-[2-[1-(3,4,5-trimethoxyphenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 4164524
N-(4-methoxyphenyl)-3-nitro-4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide
CID 3647565
N-(2-methoxyphenyl)-3-nitro-4-[(2Z)-2-pentan-2-ylidenehydrazinyl]benzenesulfonamide
CID 9060745
N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
4-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135679677
4-(2-cycloheptylidenehydrazinyl)-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 3322676
4-[(2E)-2-[(2,3-dihydroxyphenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135683885
N-[1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2,4-dinitroaniline
CID 3493756
N-(2-methoxyphenyl)-4-[2-[(2-methylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4121073
N-[(Z)-1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6041104
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
4-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 6010511

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide (CID 97058149) is N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide?
The InChIKey is PGUYUNVKJJZHAB-HYARGMPZSA-N. The full InChI is InChI=1S/C21H19N5O7S/c1-14(15-6-5-7-16(12-15)25(27)28)22-23-18-11-10-17(13-20(18)26(29)30)34(31,32)24-19-8-3-4-9-21(19)33-2/h3-13,23-24H,1-2H3/b22-14+.
What are the key properties of N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide?
N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide has a molecular weight of 485.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-nitro-4-[(2E)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 97058149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).