[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

C27H21ClN2O5S — CID 3395646

IUPAC[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O5S/c28-23-12-6-21(7-13-23)19-34-24-16-10-22(11-17-24)27(31)30-29-18-20-8-14-25(15-9-20)35-36(32,33)26-4-2-1-3-5-26/h1-18H,19H2,(H,30,31)
InChIKeyPOIQVUWADPGFBV-UHFFFAOYSA-N
MW520.99 g/mol
LogP5.45
Rot. Bonds9

About [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate

[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (PubChem CID 3395646) has the molecular formula C27H21ClN2O5S and a molecular weight of 520.99 g/mol. Its IUPAC name is [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
PubChem CID3395646
Molecular FormulaC27H21ClN2O5S
Molecular Weight520.99 g/mol
Exact Mass520.09
IUPAC Name[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate
SMILESO=C(NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O5S/c28-23-12-6-21(7-13-23)19-34-24-16-10-22(11-17-24)27(31)30-29-18-20-8-14-25(15-9-20)35-36(32,33)26-4-2-1-3-5-26/h1-18H,19H2,(H,30,31)
InChIKeyPOIQVUWADPGFBV-UHFFFAOYSA-N
XLogP5.45
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.99
LogP ≤ 55.45
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]benzamide
CID 6307220
[4-[(Z)-[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzenesulfonate
CID 124540114
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 21379709
N-[(Z)-benzylideneamino]-4-phenylmethoxybenzamide
CID 5401763
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
3,4-dichloro-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 45055318
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5437477
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate (CID 3395646) is [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is O=C(NN=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
The InChIKey is POIQVUWADPGFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O5S/c28-23-12-6-21(7-13-23)19-34-24-16-10-22(11-17-24)27(31)30-29-18-20-8-14-25(15-9-20)35-36(32,33)26-4-2-1-3-5-26/h1-18H,19H2,(H,30,31).
What are the key properties of [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate?
[4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 520.99 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 3395646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).