[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate

C22H19N3O5S — CID 57053606

IUPAC[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccccc2OS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c23-22(24)25-18-12-10-17(11-13-18)21(26)29-19-8-4-5-9-20(19)30-31(27,28)15-14-16-6-2-1-3-7-16/h1-15H,(H4,23,24,25)
InChIKeyPTSPQTOAJBITGN-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.19
Rot. Bonds7

About [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate

[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 57053606) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID57053606
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccccc2OS(=O)(=O)C=Cc2ccccc2)cc1
InChIInChI=1S/C22H19N3O5S/c23-22(24)25-18-12-10-17(11-13-18)21(26)29-19-8-4-5-9-20(19)30-31(27,28)15-14-16-6-2-1-3-7-16/h1-15H,(H4,23,24,25)
InChIKeyPTSPQTOAJBITGN-UHFFFAOYSA-N
XLogP3.19
TPSA134.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-methanehydrazonoylphenyl) benzoate
CID 141428468
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
carboxy 2-phenylethenesulfonate
CID 174718044
(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
CID 70121608
[2,5-bis(chlorosulfanyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 54209261
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
methanesulfonic acid;[4-(methylsulfamoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575431
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[(Z)-3-phenylprop-2-enyl] 4-hydroxybenzoate
CID 97380584
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
methyl 4-[(E)-2-phenylethenyl]sulfonylbenzoate
CID 21252055

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate (CID 57053606) is [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate is NC(N)=Nc1ccc(C(=O)Oc2ccccc2OS(=O)(=O)C=Cc2ccccc2)cc1.
What is the InChIKey of [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is PTSPQTOAJBITGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c23-22(24)25-18-12-10-17(11-13-18)21(26)29-19-8-4-5-9-20(19)30-31(27,28)15-14-16-6-2-1-3-7-16/h1-15H,(H4,23,24,25).
What are the key properties of [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate?
[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 437.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 57053606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).