2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide

C15H13Cl3N2O4S — CID 110516624

IUPAC2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C15H13Cl3N2O4S/c1-23-9-3-6-13(24-2)14(7-9)25(21,22)20-19-8-10-11(16)4-5-12(17)15(10)18/h3-8,20H,1-2H3/b19-8+
InChIKeyZHVURAXFBYYOLF-UFWORHAWSA-N
MW423.71 g/mol
LogP3.98
Rot. Bonds6

About 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide

2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide (PubChem CID 110516624) has the molecular formula C15H13Cl3N2O4S and a molecular weight of 423.71 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide
PubChem CID110516624
Molecular FormulaC15H13Cl3N2O4S
Molecular Weight423.71 g/mol
Exact Mass421.97
IUPAC Name2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1
InChIInChI=1S/C15H13Cl3N2O4S/c1-23-9-3-6-13(24-2)14(7-9)25(21,22)20-19-8-10-11(16)4-5-12(17)15(10)18/h3-8,20H,1-2H3/b19-8+
InChIKeyZHVURAXFBYYOLF-UFWORHAWSA-N
XLogP3.98
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.71
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-[(E)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516571
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516627
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 17381305
2,5-dimethoxy-N-[(E)-(2-methylphenyl)methylideneamino]benzenesulfonamide
CID 110516616
N-[(E)-(2-fluorophenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516512
2,5-dimethoxy-N-[(Z)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 6131907
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 135647812
N-[(Z)-(5-ethylthiophen-2-yl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 6170879
2,5-dimethoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzenesulfonamide
CID 27524457
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2,5-dimethoxybenzenesulfonamide
CID 110516552
3,4-dichloro-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516191
2,5-dimethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 135873349

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide (CID 110516624) is 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1.
What is the InChIKey of 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide?
The InChIKey is ZHVURAXFBYYOLF-UFWORHAWSA-N. The full InChI is InChI=1S/C15H13Cl3N2O4S/c1-23-9-3-6-13(24-2)14(7-9)25(21,22)20-19-8-10-11(16)4-5-12(17)15(10)18/h3-8,20H,1-2H3/b19-8+.
What are the key properties of 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide?
2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide has a molecular weight of 423.71 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 110516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).