N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C18H20N4O8S — CID 110517324

IUPACN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCCOc1c(OCC)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O8S/c1-3-8-30-18-16(22(25)26)9-13(10-17(18)29-4-2)12-19-20-31(27,28)15-7-5-6-14(11-15)21(23)24/h5-7,9-12,20H,3-4,8H2,1-2H3/b19-12+
InChIKeyDFYDZYPQTZKPTQ-XDHOZWIPSA-N
MW452.45 g/mol
LogP3.00
Rot. Bonds11

About N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517324) has the molecular formula C18H20N4O8S and a molecular weight of 452.45 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517324
Molecular FormulaC18H20N4O8S
Molecular Weight452.45 g/mol
Exact Mass452.10
IUPAC NameN-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCCOc1c(OCC)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O8S/c1-3-8-30-18-16(22(25)26)9-13(10-17(18)29-4-2)12-19-20-31(27,28)15-7-5-6-14(11-15)21(23)24/h5-7,9-12,20H,3-4,8H2,1-2H3/b19-12+
InChIKeyDFYDZYPQTZKPTQ-XDHOZWIPSA-N
XLogP3.00
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.00
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'}

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Related Compounds

N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(E)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 110506741
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 110506734
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517324) is N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is CCCOc1c(OCC)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is DFYDZYPQTZKPTQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H20N4O8S/c1-3-8-30-18-16(22(25)26)9-13(10-17(18)29-4-2)12-19-20-31(27,28)15-7-5-6-14(11-15)21(23)24/h5-7,9-12,20H,3-4,8H2,1-2H3/b19-12+.
What are the key properties of N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 452.45 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).