N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide

C16H16Cl2N2O5S — CID 135647669

IUPACN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C16H16Cl2N2O5S/c1-9(12-6-10(17)7-13(18)16(12)21)19-20-26(22,23)15-8-11(24-2)4-5-14(15)25-3/h4-8,20-21H,1-3H3/b19-9+
InChIKeyJQLBGVWYKUPQEY-DJKKODMXSA-N
MW419.29 g/mol
LogP3.42
Rot. Bonds6

About N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide

N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide (PubChem CID 135647669) has the molecular formula C16H16Cl2N2O5S and a molecular weight of 419.29 g/mol. Its IUPAC name is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide
PubChem CID135647669
Molecular FormulaC16H16Cl2N2O5S
Molecular Weight419.29 g/mol
Exact Mass418.02
IUPAC NameN-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C16H16Cl2N2O5S/c1-9(12-6-10(17)7-13(18)16(12)21)19-20-26(22,23)15-8-11(24-2)4-5-14(15)25-3/h4-8,20-21H,1-3H3/b19-9+
InChIKeyJQLBGVWYKUPQEY-DJKKODMXSA-N
XLogP3.42
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2,4-dimethoxybenzenesulfonamide
CID 135958231
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyanilino)acetamide
CID 135612298
N-[(Z)-1-(2-hydroxyphenyl)propylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 135647727
2-methoxy-5-[(Z)-[(Z)-[4-methoxy-3-[(propan-2-ylideneamino)sulfamoyl]phenyl]methylidenehydrazinylidene]methyl]-N-(propan-2-ylideneamino)benzenesulfonamide
CID 125114123
N-(3-chloro-4-hydroxynaphthalen-1-yl)-2,5-dimethoxybenzenesulfonamide
CID 58565637
4-tert-butyl-N-[4-[(Z)-N-[(2,5-dimethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 23100951
2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide
CID 110516624
5-chloro-2-[(2,5-dimethoxyphenyl)sulfonylamino]benzamide
CID 47077078
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 135647812
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 17381305
N-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516571
methyl N-[(2,5-dimethoxyphenyl)sulfonylamino]carbamate
CID 8501055

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide (CID 135647669) is N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide?
The InChIKey is JQLBGVWYKUPQEY-DJKKODMXSA-N. The full InChI is InChI=1S/C16H16Cl2N2O5S/c1-9(12-6-10(17)7-13(18)16(12)21)19-20-26(22,23)15-8-11(24-2)4-5-14(15)25-3/h4-8,20-21H,1-3H3/b19-9+.
What are the key properties of N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide?
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide has a molecular weight of 419.29 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 135647669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).