N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide

C18H25N3O4S — CID 135453648

IUPACN,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C18H25N3O4S/c1-5-21(6-2)26(24,25)14-9-7-8-13(10-14)19-20-17-15(22)11-18(3,4)12-16(17)23/h7-10,22H,5-6,11-12H2,1-4H3/b20-19+
InChIKeyYHGYANAGVRPLIP-FMQUCBEESA-N
MW379.48 g/mol
LogP3.96
Rot. Bonds6

About N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide

N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide (PubChem CID 135453648) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide
PubChem CID135453648
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(/N=N/C2=C(O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C18H25N3O4S/c1-5-21(6-2)26(24,25)14-9-7-8-13(10-14)19-20-17-15(22)11-18(3,4)12-16(17)23/h7-10,22H,5-6,11-12H2,1-4H3/b20-19+
InChIKeyYHGYANAGVRPLIP-FMQUCBEESA-N
XLogP3.96
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzeneamine oxide
CID 163159253
3-[(1,3-diethyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-N,N-diethylbenzenesulfonamide
CID 135672500
2-[(5-ethylsulfonyl-2-methoxyphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135894148
2-[(3-chloro-2-methylphenyl)diazenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135506670
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
3-hydroxy-5,5-dimethyl-2-nitrosocyclohex-2-en-1-one
CID 135433726
N,N-diethyl-3-(1-hydroxyethyl)benzenesulfonamide
CID 43507253
3-(diethylsulfamoyl)benzoyl chloride
CID 7730328
3-acetyl-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970274
N-[3-(dimethylamino)propyl]-N-ethyl-3-hydroxybenzenesulfonamide
CID 102995327
3-hydroxy-5,5-dimethyl-2-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]cyclohex-2-en-1-one
CID 136644139

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide (CID 135453648) is N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(/N=N/C2=C(O)CC(C)(C)CC2=O)c1.
What is the InChIKey of N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide?
The InChIKey is YHGYANAGVRPLIP-FMQUCBEESA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-5-21(6-2)26(24,25)14-9-7-8-13(10-14)19-20-17-15(22)11-18(3,4)12-16(17)23/h7-10,22H,5-6,11-12H2,1-4H3/b20-19+.
What are the key properties of N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide?
N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide has a molecular weight of 379.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 135453648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).