4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide

C16H17BrN2O4S — CID 110516039

IUPAC4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C16H17BrN2O4S/c1-3-23-15-6-4-5-12(16(15)22-2)11-18-19-24(20,21)14-9-7-13(17)8-10-14/h4-11,19H,3H2,1-2H3/b18-11+
InChIKeyRQXHTGGKDPPZBX-WOJGMQOQSA-N
MW413.29 g/mol
LogP3.17
Rot. Bonds7

About 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide

4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 110516039) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID110516039
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Name4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide
SMILESCCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1OC
InChIInChI=1S/C16H17BrN2O4S/c1-3-23-15-6-4-5-12(16(15)22-2)11-18-19-24(20,21)14-9-7-13(17)8-10-14/h4-11,19H,3H2,1-2H3/b18-11+
InChIKeyRQXHTGGKDPPZBX-WOJGMQOQSA-N
XLogP3.17
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethoxy-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516667
N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643075
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 9073491
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-4-methoxybenzenesulfonamide
CID 135958060
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518068
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 2551534
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
4-ethoxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643188
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516388
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
(NZ)-N-[(3-ethoxy-2-methoxyphenyl)methylidene]benzenesulfonamide
CID 110518819

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide (CID 110516039) is 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide is CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1OC.
What is the InChIKey of 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is RQXHTGGKDPPZBX-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-3-23-15-6-4-5-12(16(15)22-2)11-18-19-24(20,21)14-9-7-13(17)8-10-14/h4-11,19H,3H2,1-2H3/b18-11+.
What are the key properties of 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 413.29 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).