N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide

C16H16Cl2N2O4S — CID 136873469

IUPACN-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c(C)c1
InChIInChI=1S/C16H16Cl2N2O4S/c1-8-4-9(2)16(10(3)5-8)25(23,24)20-19-7-11-6-12(17)15(22)13(18)14(11)21/h4-7,20-22H,1-3H3/b19-7+
InChIKeyBYDWROOVEVZRSH-FBCYGCLPSA-N
MW403.29 g/mol
LogP3.64
Rot. Bonds4

About N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide

N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 136873469) has the molecular formula C16H16Cl2N2O4S and a molecular weight of 403.29 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
PubChem CID136873469
Molecular FormulaC16H16Cl2N2O4S
Molecular Weight403.29 g/mol
Exact Mass402.02
IUPAC NameN-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c(C)c1
InChIInChI=1S/C16H16Cl2N2O4S/c1-8-4-9(2)16(10(3)5-8)25(23,24)20-19-7-11-6-12(17)15(22)13(18)14(11)21/h4-7,20-22H,1-3H3/b19-7+
InChIKeyBYDWROOVEVZRSH-FBCYGCLPSA-N
XLogP3.64
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

4-bromo-N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]benzenesulfonamide
CID 136789494
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 136807805
N-[(E)-(4-tert-butylphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 110516894
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873473
2,4,6-trimethyl-N-[(E)-thiophen-2-ylmethylideneamino]benzenesulfonamide
CID 110516904
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 136873475
[3-[(Z)-[(2,4,6-trimethylphenyl)sulfonylhydrazinylidene]methyl]phenyl]boronic acid
CID 67451502
2,4,6-trimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 15922018
4-chloro-N-[(E)-(2,4-dimethylphenyl)methylideneamino]benzenesulfonamide
CID 6898223
2-[(2Z)-2-[(3,5-dichloro-2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787886
N-(3-chloro-4-hydroxy-2,5-dimethylphenyl)-2,3,5,6-tetramethylbenzenesulfonamide;N-(3-chloro-4-hydroxy-2,5-dimethylphenyl)-2,4,6-trimethylbenzenesulfonamide
CID 54074003
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2,4,6-trimethylbenzenesulfonamide
CID 135958273

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide (CID 136873469) is N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N/N=C/c2cc(Cl)c(O)c(Cl)c2O)c(C)c1.
What is the InChIKey of N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BYDWROOVEVZRSH-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4S/c1-8-4-9(2)16(10(3)5-8)25(23,24)20-19-7-11-6-12(17)15(22)13(18)14(11)21/h4-7,20-22H,1-3H3/b19-7+.
What are the key properties of N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide?
N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 403.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 136873469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).