N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide

C17H19ClN2O5S — CID 110516729

IUPACN-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OC)c(OC)c2Cl)cc1
InChIInChI=1S/C17H19ClN2O5S/c1-4-25-13-6-8-14(9-7-13)26(21,22)20-19-11-12-5-10-15(23-2)17(24-3)16(12)18/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyURAXAUIDHZLNHB-YBFXNURJSA-N
MW398.87 g/mol
LogP3.07
Rot. Bonds8

About N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide

N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide (PubChem CID 110516729) has the molecular formula C17H19ClN2O5S and a molecular weight of 398.87 g/mol. Its IUPAC name is N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
PubChem CID110516729
Molecular FormulaC17H19ClN2O5S
Molecular Weight398.87 g/mol
Exact Mass398.07
IUPAC NameN-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OC)c(OC)c2Cl)cc1
InChIInChI=1S/C17H19ClN2O5S/c1-4-25-13-6-8-14(9-7-13)26(21,22)20-19-11-12-5-10-15(23-2)17(24-3)16(12)18/h5-11,20H,4H2,1-3H3/b19-11+
InChIKeyURAXAUIDHZLNHB-YBFXNURJSA-N
XLogP3.07
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.07
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

4-ethoxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643188
N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517529
4-ethoxy-N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516667
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 6908616
4-ethoxy-N-[(2-ethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2643189
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516716
N-[(E)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 110516279
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516704
N-[(4-chlorophenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 2643147
N-[(2-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 3991034
4-bromo-N-[(2,3,4-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2590678

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide (CID 110516729) is N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N/N=C/c2ccc(OC)c(OC)c2Cl)cc1.
What is the InChIKey of N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
The InChIKey is URAXAUIDHZLNHB-YBFXNURJSA-N. The full InChI is InChI=1S/C17H19ClN2O5S/c1-4-25-13-6-8-14(9-7-13)26(21,22)20-19-11-12-5-10-15(23-2)17(24-3)16(12)18/h5-11,20H,4H2,1-3H3/b19-11+.
What are the key properties of N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide?
N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide has a molecular weight of 398.87 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 110516729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).