N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide

C17H19BrN2O5S — CID 110516716

IUPACN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C17H19BrN2O5S/c1-4-25-13-5-7-14(8-6-13)26(21,22)20-19-11-12-9-15(18)17(24-3)16(10-12)23-2/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyQDKIFYGCGICNPD-YBFXNURJSA-N
MW443.32 g/mol
LogP3.18
Rot. Bonds8

About N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide

N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide (PubChem CID 110516716) has the molecular formula C17H19BrN2O5S and a molecular weight of 443.32 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
PubChem CID110516716
Molecular FormulaC17H19BrN2O5S
Molecular Weight443.32 g/mol
Exact Mass442.02
IUPAC NameN-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C17H19BrN2O5S/c1-4-25-13-5-7-14(8-6-13)26(21,22)20-19-11-12-9-15(18)17(24-3)16(10-12)23-2/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyQDKIFYGCGICNPD-YBFXNURJSA-N
XLogP3.18
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516421
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
4-ethoxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643188
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517091
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517357
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755
4-ethoxy-N-[(E)-(3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908628
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide (CID 110516716) is N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1.
What is the InChIKey of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The InChIKey is QDKIFYGCGICNPD-YBFXNURJSA-N. The full InChI is InChI=1S/C17H19BrN2O5S/c1-4-25-13-5-7-14(8-6-13)26(21,22)20-19-11-12-9-15(18)17(24-3)16(10-12)23-2/h5-11,20H,4H2,1-3H3/b19-11+.
What are the key properties of N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide has a molecular weight of 443.32 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 110516716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).