acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C23H22ClN3O7S — CID 139060299

IUPACacetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)O.COc1cc(Cl)cc(/C=N/NC(=O)c2ccncc2)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O5S.C2H4O2/c1-14-3-5-18(6-4-14)31(27,28)30-20-16(11-17(22)12-19(20)29-2)13-24-25-21(26)15-7-9-23-10-8-15;1-2(3)4/h3-13H,1-2H3,(H,25,26);1H3,(H,3,4)/b24-13+;
InChIKeyDRGLUPZQOKYYDV-KEJAMGHHSA-N
MW519.96 g/mol
LogP3.67
Rot. Bonds7

About acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 139060299) has the molecular formula C23H22ClN3O7S and a molecular weight of 519.96 g/mol. Its IUPAC name is acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameacetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID139060299
Molecular FormulaC23H22ClN3O7S
Molecular Weight519.96 g/mol
Exact Mass519.09
IUPAC Nameacetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCC(=O)O.COc1cc(Cl)cc(/C=N/NC(=O)c2ccncc2)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H18ClN3O5S.C2H4O2/c1-14-3-5-18(6-4-14)31(27,28)30-20-16(11-17(22)12-19(20)29-2)13-24-25-21(26)15-7-9-23-10-8-15;1-2(3)4/h3-13H,1-2H3,(H,25,26);1H3,(H,3,4)/b24-13+;
InChIKeyDRGLUPZQOKYYDV-KEJAMGHHSA-N
XLogP3.67
TPSA144.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 136661357
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126326077
N-[(2-chloro-4,5-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 758167
[2-chloro-6-methoxy-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126342490
copper;N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide;diacetate
CID 135510087
[2-chloro-4-[(E)-[(3-ethoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126319891
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(3-chloro-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 870831
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565

Frequently Asked Questions

What is the IUPAC name of acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 139060299) is acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is CC(=O)O.COc1cc(Cl)cc(/C=N/NC(=O)c2ccncc2)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is DRGLUPZQOKYYDV-KEJAMGHHSA-N. The full InChI is InChI=1S/C21H18ClN3O5S.C2H4O2/c1-14-3-5-18(6-4-14)31(27,28)30-20-16(11-17(22)12-19(20)29-2)13-24-25-21(26)15-7-9-23-10-8-15;1-2(3)4/h3-13H,1-2H3,(H,25,26);1H3,(H,3,4)/b24-13+;.
What are the key properties of acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 519.96 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-chloro-2-methoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139060299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).