N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C16H16ClN3O6S — CID 110517359

IUPACN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H16ClN3O6S/c1-3-26-16-14(17)7-11(8-15(16)25-2)10-18-19-27(23,24)13-6-4-5-12(9-13)20(21)22/h4-10,19H,3H2,1-2H3/b18-10+
InChIKeyQJHKAEZMDGLSJD-VCHYOVAHSA-N
MW413.84 g/mol
LogP2.97
Rot. Bonds8

About N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517359) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517359
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC NameN-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C16H16ClN3O6S/c1-3-26-16-14(17)7-11(8-15(16)25-2)10-18-19-27(23,24)13-6-4-5-12(9-13)20(21)22/h4-10,19H,3H2,1-2H3/b18-10+
InChIKeyQJHKAEZMDGLSJD-VCHYOVAHSA-N
XLogP2.97
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517154
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(3-nitrophenyl)methoxy]methanimine
CID 31472099
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517300
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6910107
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517091
N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517359) is N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is QJHKAEZMDGLSJD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c1-3-26-16-14(17)7-11(8-15(16)25-2)10-18-19-27(23,24)13-6-4-5-12(9-13)20(21)22/h4-10,19H,3H2,1-2H3/b18-10+.
What are the key properties of N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 413.84 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).