N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide

C20H21N3O6S — CID 135927101

IUPACN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H21N3O6S/c1-4-23(5-2)30(26,27)13-10-11-17(28-3)15(12-13)21-22-18-19(24)14-8-6-7-9-16(14)29-20(18)25/h6-12,24H,4-5H2,1-3H3/b22-21+
InChIKeyZMINQDVOQOUTKT-QURGRASLSA-N
MW431.47 g/mol
LogP3.95
Rot. Bonds7

About N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide

N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide (PubChem CID 135927101) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide
PubChem CID135927101
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C20H21N3O6S/c1-4-23(5-2)30(26,27)13-10-11-17(28-3)15(12-13)21-22-18-19(24)14-8-6-7-9-16(14)29-20(18)25/h6-12,24H,4-5H2,1-3H3/b22-21+
InChIKeyZMINQDVOQOUTKT-QURGRASLSA-N
XLogP3.95
TPSA121.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-2-oxo-2H-chromene-6-sulfonamide
CID 935598
N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
CID 135475570
N,N-diethyl-4-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
CID 135461356
N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
CID 42992388
4-[(1E)-2-(4-Hydroxy-2-oxo-2H-chromen-3-YL)diazen-1-YL]benzene-1-sulfonic acid
CID 135927100
N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide
CID 4579271
3-[4-[[5-(Diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]phenyl]propanoic acid
CID 16609050
N,N-diethyl-3-nitro-4-(2-oxochromen-7-yl)oxybenzenesulfonamide
CID 24406932
N,N-diethyl-4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
CID 24407093
3-[[5-(Diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]benzoic acid
CID 24421438
4-[[5-(Diethylsulfamoyl)-2-ethoxyphenyl]sulfamoyl]benzoic acid
CID 24421452
N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide
CID 26451644

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide (CID 135927101) is N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide?
The InChIKey is ZMINQDVOQOUTKT-QURGRASLSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-4-23(5-2)30(26,27)13-10-11-17(28-3)15(12-13)21-22-18-19(24)14-8-6-7-9-16(14)29-20(18)25/h6-12,24H,4-5H2,1-3H3/b22-21+.
What are the key properties of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide?
N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide has a molecular weight of 431.47 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 135927101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).