N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

C18H21N3O6S — CID 110517300

IUPACN-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O6S/c1-4-26-18-10-14(8-9-17(18)27-13(2)3)12-19-20-28(24,25)16-7-5-6-15(11-16)21(22)23/h5-13,20H,4H2,1-3H3/b19-12+
InChIKeyVECPOQJEVVJXHB-XDHOZWIPSA-N
MW407.45 g/mol
LogP3.09
Rot. Bonds9

About N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide

N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (PubChem CID 110517300) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
PubChem CID110517300
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
SMILESCCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C
InChIInChI=1S/C18H21N3O6S/c1-4-26-18-10-14(8-9-17(18)27-13(2)3)12-19-20-28(24,25)16-7-5-6-15(11-16)21(22)23/h5-13,20H,4H2,1-3H3/b19-12+
InChIKeyVECPOQJEVVJXHB-XDHOZWIPSA-N
XLogP3.09
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.09
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-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517343
4-ethoxy-N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 110516670
N-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517346
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517359
N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517404
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517273
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517624
N-[(4-hydroxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 3881304
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 136873525

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide (CID 110517300) is N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is CCOc1cc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(C)C.
What is the InChIKey of N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
The InChIKey is VECPOQJEVVJXHB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-4-26-18-10-14(8-9-17(18)27-13(2)3)12-19-20-28(24,25)16-7-5-6-15(11-16)21(22)23/h5-13,20H,4H2,1-3H3/b19-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide?
N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide has a molecular weight of 407.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110517300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).