5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid

C22H21N3O4S — CID 88811313

IUPAC5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid
SMILESCc1cccc(N(CCC#N)Nc2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C22H21N3O4S/c1-17-7-5-8-19(15-17)25(14-6-13-23)24-18-11-12-21(22(16-18)30(26,27)28)29-20-9-3-2-4-10-20/h2-5,7-12,15-16,24H,6,14H2,1H3,(H,26,27,28)
InChIKeyJWMBSPRIKOBSGQ-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.78
Rot. Bonds8

About 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid

5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid (PubChem CID 88811313) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid.

Molecular Properties

Compound Name5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid
PubChem CID88811313
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid
SMILESCc1cccc(N(CCC#N)Nc2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1
InChIInChI=1S/C22H21N3O4S/c1-17-7-5-8-19(15-17)25(14-6-13-23)24-18-11-12-21(22(16-18)30(26,27)28)29-20-9-3-2-4-10-20/h2-5,7-12,15-16,24H,6,14H2,1H3,(H,26,27,28)
InChIKeyJWMBSPRIKOBSGQ-UHFFFAOYSA-N
XLogP4.78
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
methyl 3-[2-cyanoethyl-(3-methylphenyl)carbamoyl]benzoate
CID 47092177
[3-(methoxycarbonylamino)phenyl] N-(2-cyanoethyl)-N-(3-methylphenyl)carbamate
CID 22756963
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
N,N-bis(2-cyanoethyl)-2-(2-phenoxyanilino)acetamide
CID 78822833
azane;2-phenoxybenzenesulfonic acid
CID 173031156
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
CID 164811242
4-chloro-3-[2-cyanoethyl-(3-methylphenyl)sulfamoyl]benzoic acid
CID 167956747
(3-methylphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819905
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-2-phenoxybenzene
CID 86864079
3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
CID 21484933

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid?
The IUPAC name of 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid (CID 88811313) is 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid.
What is the SMILES notation for 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid?
The canonical SMILES for 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid is Cc1cccc(N(CCC#N)Nc2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid?
The InChIKey is JWMBSPRIKOBSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-17-7-5-8-19(15-17)25(14-6-13-23)24-18-11-12-21(22(16-18)30(26,27)28)29-20-9-3-2-4-10-20/h2-5,7-12,15-16,24H,6,14H2,1H3,(H,26,27,28).
What are the key properties of 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid?
5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid has a molecular weight of 423.49 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-cyanoethyl)-2-(3-methylphenyl)hydrazinyl]-2-phenoxybenzenesulfonic acid is sourced from PubChem (CID 88811313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).