tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate

C19H28N4O6S — CID 18465786

IUPACtert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCN2C(=O)CCC(NS(=O)(=O)c3ccccc3)[N+]2([O-])C1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)29-18(25)14-11-20-13-22-17(24)10-9-16(23(22,26)12-14)21-30(27,28)15-7-5-4-6-8-15/h4-8,14,16,20-21H,9-13H2,1-3H3
InChIKeySOAOZHAZRNCKTH-UHFFFAOYSA-N
MW440.52 g/mol
LogP0.66
Rot. Bonds4

About tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate

tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate (PubChem CID 18465786) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate
PubChem CID18465786
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CNCN2C(=O)CCC(NS(=O)(=O)c3ccccc3)[N+]2([O-])C1
InChIInChI=1S/C19H28N4O6S/c1-19(2,3)29-18(25)14-11-20-13-22-17(24)10-9-16(23(22,26)12-14)21-30(27,28)15-7-5-4-6-8-15/h4-8,14,16,20-21H,9-13H2,1-3H3
InChIKeySOAOZHAZRNCKTH-UHFFFAOYSA-N
XLogP0.66
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(benzenesulfonyl)benzenesulfonamide;tert-butyl pyrrolidine-2-carboxylate
CID 74764862
[1-(benzenesulfonamido)-2-methyl-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxylate
CID 135158441
tert-butyl 2-[4-(benzenesulfonamido)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 55523801
tert-butyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168518895
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
CID 79685431
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
CID 98010211
tert-butyl N-(benzenesulfonyl)carbamate;methylcyclohexane
CID 175359448
2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-1-carboxylic acid
CID 56991730
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
CID 68818815
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate?
The IUPAC name of tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate (CID 18465786) is tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate?
The canonical SMILES for tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate is CC(C)(C)OC(=O)C1CNCN2C(=O)CCC(NS(=O)(=O)c3ccccc3)[N+]2([O-])C1.
What is the InChIKey of tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate?
The InChIKey is SOAOZHAZRNCKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-19(2,3)29-18(25)14-11-20-13-22-17(24)10-9-16(23(22,26)12-14)21-30(27,28)15-7-5-4-6-8-15/h4-8,14,16,20-21H,9-13H2,1-3H3.
What are the key properties of tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate?
tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate is sourced from PubChem (CID 18465786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).