methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate

C13H21N3O3S — CID 23382176

IUPACmethyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
SMILESCCN(CCS(=O)(=O)OC)c1ccc(/N=N/C)c(C)c1
InChIInChI=1S/C13H21N3O3S/c1-5-16(8-9-20(17,18)19-4)12-6-7-13(15-14-3)11(2)10-12/h6-7,10H,5,8-9H2,1-4H3/b15-14+
InChIKeyXIJRSPIYIJPKQZ-CCEZHUSRSA-N
MW299.40 g/mol
LogP2.51
Rot. Bonds7

About methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate

methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate (PubChem CID 23382176) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
PubChem CID23382176
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Namemethyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
SMILESCCN(CCS(=O)(=O)OC)c1ccc(/N=N/C)c(C)c1
InChIInChI=1S/C13H21N3O3S/c1-5-16(8-9-20(17,18)19-4)12-6-7-13(15-14-3)11(2)10-12/h6-7,10H,5,8-9H2,1-4H3/b15-14+
InChIKeyXIJRSPIYIJPKQZ-CCEZHUSRSA-N
XLogP2.51
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
CID 162055077
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
CID 35206132
[4-(diethylamino)-2-methylphenyl]iminoazanium
CID 4185821
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
CID 152909800
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
CID 163430492
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
CID 87610535
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
CID 11970477

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate?
The IUPAC name of methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate (CID 23382176) is methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate.
What is the SMILES notation for methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate?
The canonical SMILES for methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate is CCN(CCS(=O)(=O)OC)c1ccc(/N=N/C)c(C)c1.
What is the InChIKey of methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate?
The InChIKey is XIJRSPIYIJPKQZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-16(8-9-20(17,18)19-4)12-6-7-13(15-14-3)11(2)10-12/h6-7,10H,5,8-9H2,1-4H3/b15-14+.
What are the key properties of methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate?
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate has a molecular weight of 299.40 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate is sourced from PubChem (CID 23382176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).