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

C20H22N6O2S — CID 162360001

IUPAC4-[(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
SMILESNS(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1
InChIInChI=1S/C20H22N6O2S/c21-29(28)15-6-4-14(5-7-15)23-19-22-12-13-10-16-24-17(27)11-20(8-2-1-3-9-20)26(16)18(13)25-19/h4-7,10,12H,1-3,8-9,11,21H2,(H,24,27)(H,22,23,25)
InChIKeyAOJVAPNHBNBYRK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.16
Rot. Bonds3

About 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

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 (PubChem CID 162360001) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162360001
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name4-[(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
SMILESNS(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1
InChIInChI=1S/C20H22N6O2S/c21-29(28)15-6-4-14(5-7-15)23-19-22-12-13-10-16-24-17(27)11-20(8-2-1-3-9-20)26(16)18(13)25-19/h4-7,10,12H,1-3,8-9,11,21H2,(H,24,27)(H,22,23,25)
InChIKeyAOJVAPNHBNBYRK-UHFFFAOYSA-N
XLogP3.16
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
CID 162360434
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
potassium;4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide;hydroxide
CID 162360350
4-[[7-cyclohexyl-6-(2,2-difluoroethanimidoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfinamide
CID 162360351
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-[[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
4-[[(3R)-piperidin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 155209060
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1.
What is the InChIKey of 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?
The InChIKey is AOJVAPNHBNBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-29(28)15-6-4-14(5-7-15)23-19-22-12-13-10-16-24-17(27)11-20(8-2-1-3-9-20)26(16)18(13)25-19/h4-7,10,12H,1-3,8-9,11,21H2,(H,24,27)(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 410.50 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162360001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).