4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate

C19H19N6O3S- — CID 165172599

IUPAC4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate
SMILESO=C1NNc2cc3cnc(Nc4ccc(S(=O)[O-])cc4)nc3n2C12CCCCC2
InChIInChI=1S/C19H20N6O3S/c26-17-19(8-2-1-3-9-19)25-15(23-24-17)10-12-11-20-18(22-16(12)25)21-13-4-6-14(7-5-13)29(27)28/h4-7,10-11,23H,1-3,8-9H2,(H,24,26)(H,27,28)(H,20,21,22)/p-1
InChIKeyJUPDWAPJCSAORH-UHFFFAOYSA-M
MW411.47 g/mol
LogP2.53
Rot. Bonds3

About 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate

4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate (PubChem CID 165172599) has the molecular formula C19H19N6O3S- and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate.

Molecular Properties

Compound Name4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate
PubChem CID165172599
Molecular FormulaC19H19N6O3S-
Molecular Weight411.47 g/mol
Exact Mass411.12
IUPAC Name4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate
SMILESO=C1NNc2cc3cnc(Nc4ccc(S(=O)[O-])cc4)nc3n2C12CCCCC2
InChIInChI=1S/C19H20N6O3S/c26-17-19(8-2-1-3-9-19)25-15(23-24-17)10-12-11-20-18(22-16(12)25)21-13-4-6-14(7-5-13)29(27)28/h4-7,10-11,23H,1-3,8-9H2,(H,24,26)(H,27,28)(H,20,21,22)/p-1
InChIKeyJUPDWAPJCSAORH-UHFFFAOYSA-M
XLogP2.53
TPSA124.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate with MolForge

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Related Compounds

4-[(11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
CID 162360001
3-fluoro-4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360067
4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
CID 162360174
4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
CID 162360033
12-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-amine
CID 162360413
10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
CID 162360335
4-[(11-amino-10-methoxy-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162359968
4-(4-piperazin-1-ylsulfonylanilino)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162360085
4-[(12-fluoro-10-hydroxyspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360235
4-[4-(piperazine-1-carbonyl)anilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 162360217
3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 155209079
1-methyl-N-(4-methylsulfinylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 172599837

Frequently Asked Questions

What is the IUPAC name of 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate?
The IUPAC name of 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate (CID 165172599) is 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate.
What is the SMILES notation for 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate?
The canonical SMILES for 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate is O=C1NNc2cc3cnc(Nc4ccc(S(=O)[O-])cc4)nc3n2C12CCCCC2.
What is the InChIKey of 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate?
The InChIKey is JUPDWAPJCSAORH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N6O3S/c26-17-19(8-2-1-3-9-19)25-15(23-24-17)10-12-11-20-18(22-16(12)25)21-13-4-6-14(7-5-13)29(27)28/h4-7,10-11,23H,1-3,8-9H2,(H,24,26)(H,27,28)(H,20,21,22)/p-1.
What are the key properties of 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate?
4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate has a molecular weight of 411.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinate is sourced from PubChem (CID 165172599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).