4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate

C18H23N4O5S2- — CID 35206132

IUPAC4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C18H24N4O5S2/c1-4-22(12-11-19-28(3,23)24)16-7-10-18(14(2)13-16)21-20-15-5-8-17(9-6-15)29(25,26)27/h5-10,13,19H,4,11-12H2,1-3H3,(H,25,26,27)/p-1/b21-20+
InChIKeyVFPSJIZTRADRII-QZQOTICOSA-M
MW439.54 g/mol
LogP2.69
Rot. Bonds9

About 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate

4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate (PubChem CID 35206132) has the molecular formula C18H23N4O5S2- and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
PubChem CID35206132
Molecular FormulaC18H23N4O5S2-
Molecular Weight439.54 g/mol
Exact Mass439.11
IUPAC Name4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)c1
InChIInChI=1S/C18H24N4O5S2/c1-4-22(12-11-19-28(3,23)24)16-7-10-18(14(2)13-16)21-20-15-5-8-17(9-6-15)29(25,26)27/h5-10,13,19H,4,11-12H2,1-3H3,(H,25,26,27)/p-1/b21-20+
InChIKeyVFPSJIZTRADRII-QZQOTICOSA-M
XLogP2.69
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;sulfate;hydrate
CID 22486762
N-[2-(N-ethyl-3,4-dimethylanilino)ethyl]methanesulfonamide
CID 21292728
N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide;hydrochloride
CID 23320322
sodium 3-[N-ethyl-3-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]anilino]propane-1-sulfonate
CID 23688964
tetrakis(N-[2-(4-amino-N-ethyl-3-methylanilino)ethyl]methanesulfonamide);sulfuric acid
CID 173415406
N-[2-(N-ethyl-2-methyl-4-nitrosoanilino)ethyl]methanesulfonamide
CID 18788006
N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
CID 27274822
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
CID 139145603
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate?
The IUPAC name of 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate (CID 35206132) is 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate is CCN(CCNS(C)(=O)=O)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)c(C)c1.
What is the InChIKey of 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate?
The InChIKey is VFPSJIZTRADRII-QZQOTICOSA-M. The full InChI is InChI=1S/C18H24N4O5S2/c1-4-22(12-11-19-28(3,23)24)16-7-10-18(14(2)13-16)21-20-15-5-8-17(9-6-15)29(25,26)27/h5-10,13,19H,4,11-12H2,1-3H3,(H,25,26,27)/p-1/b21-20+.
What are the key properties of 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate?
4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate has a molecular weight of 439.54 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 35206132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).