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

C19H19N3O5S — CID 135475570

IUPACN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C19H19N3O5S/c1-3-22(4-2)28(25,26)14-9-7-8-13(12-14)20-21-17-18(23)15-10-5-6-11-16(15)27-19(17)24/h5-12,23H,3-4H2,1-2H3/b21-20+
InChIKeyWRIAUBCEIIVYHW-QZQOTICOSA-N
MW401.44 g/mol
LogP3.94
Rot. Bonds6

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

N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide (PubChem CID 135475570) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
PubChem CID135475570
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)c3ccccc3oc2=O)c1
InChIInChI=1S/C19H19N3O5S/c1-3-22(4-2)28(25,26)14-9-7-8-13(12-14)20-21-17-18(23)15-10-5-6-11-16(15)27-19(17)24/h5-12,23H,3-4H2,1-2H3/b21-20+
InChIKeyWRIAUBCEIIVYHW-QZQOTICOSA-N
XLogP3.94
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide (CID 135475570) is N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(/N=N/c2c(O)c3ccccc3oc2=O)c1.
What is the InChIKey of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide?
The InChIKey is WRIAUBCEIIVYHW-QZQOTICOSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-22(4-2)28(25,26)14-9-7-8-13(12-14)20-21-17-18(23)15-10-5-6-11-16(15)27-19(17)24/h5-12,23H,3-4H2,1-2H3/b21-20+.
What are the key properties of N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide?
N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide has a molecular weight of 401.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(4-hydroxy-2-oxochromen-3-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 135475570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).