N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

C18H21N3O7S — CID 110517643

IUPACN-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H21N3O7S/c1-12(2)28-14-5-7-15(8-6-14)29(24,25)20-19-11-13-9-16(21(22)23)18(27-4)17(10-13)26-3/h5-12,20H,1-4H3/b19-11+
InChIKeySVIIAPXSFCPTKN-YBFXNURJSA-N
MW423.45 g/mol
LogP2.71
Rot. Bonds9

About N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 110517643) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID110517643
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC NameN-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C18H21N3O7S/c1-12(2)28-14-5-7-15(8-6-14)29(24,25)20-19-11-13-9-16(21(22)23)18(27-4)17(10-13)26-3/h5-12,20H,1-4H3/b19-11+
InChIKeySVIIAPXSFCPTKN-YBFXNURJSA-N
XLogP2.71
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517815
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517624
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517629
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (CID 110517643) is N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is SVIIAPXSFCPTKN-YBFXNURJSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-12(2)28-14-5-7-15(8-6-14)29(24,25)20-19-11-13-9-16(21(22)23)18(27-4)17(10-13)26-3/h5-12,20H,1-4H3/b19-11+.
What are the key properties of N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 423.45 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 110517643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).