4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide

C12H13N3O4S — CID 54351421

IUPAC4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-8(16)12(15-13)11(17)7-4-9-2-5-10(6-3-9)20(14,18)19/h2-3,5-6H,4,7H2,1H3,(H2,14,18,19)
InChIKeyUGAVZRVPHWNZJS-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.10
Rot. Bonds6

About 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide

4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide (PubChem CID 54351421) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide
PubChem CID54351421
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide
SMILESCC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C12H13N3O4S/c1-8(16)12(15-13)11(17)7-4-9-2-5-10(6-3-9)20(14,18)19/h2-3,5-6H,4,7H2,1H3,(H2,14,18,19)
InChIKeyUGAVZRVPHWNZJS-UHFFFAOYSA-N
XLogP0.10
TPSA130.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 47109333
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CID 145476026
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CID 24571120
4-diazo-1-(4-methoxyphenyl)pentan-3-one
CID 85408653
benzyl 2-diazo-3-oxo-5-phenylpentanoate
CID 101341598
8-(4-sulfamoylphenyl)octanamide
CID 67422603
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
N-(1-methoxy-2-methylpropan-2-yl)-3-(4-sulfamoylphenyl)propanamide
CID 115606628
N-(3-methylbutyl)-3-(4-sulfamoylphenyl)propanamide
CID 60651835
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
CID 58422539
1-[3-(4-methylphenyl)-3-oxopropyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108874657

Frequently Asked Questions

What is the IUPAC name of 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide?
The IUPAC name of 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide (CID 54351421) is 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide?
The canonical SMILES for 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide is CC(=O)C(=[N+]=[N-])C(=O)CCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide?
The InChIKey is UGAVZRVPHWNZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-8(16)12(15-13)11(17)7-4-9-2-5-10(6-3-9)20(14,18)19/h2-3,5-6H,4,7H2,1H3,(H2,14,18,19).
What are the key properties of 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide?
4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide has a molecular weight of 295.32 g/mol, XLogP of 0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-diazo-3,5-dioxohexyl)benzenesulfonamide is sourced from PubChem (CID 54351421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).