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

C20H22N6O3S — CID 155209079

IUPAC3-[(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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)c1
InChIInChI=1S/C20H22N6O3S/c21-30(28,29)15-6-4-5-14(10-15)24-19-22-11-13-9-16-18(27)23-12-20(7-2-1-3-8-20)26(16)17(13)25-19/h4-6,9-11H,1-3,7-8,12H2,(H,23,27)(H2,21,28,29)(H,22,24,25)
InChIKeyHNFBJPNAIPQKGC-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.23
Rot. Bonds3

About 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

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 (PubChem CID 155209079) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID155209079
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3-[(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
SMILESNS(=O)(=O)c1cccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)c1
InChIInChI=1S/C20H22N6O3S/c21-30(28,29)15-6-4-5-14(10-15)24-19-22-11-13-9-16-18(27)23-12-20(7-2-1-3-8-20)26(16)17(13)25-19/h4-6,9-11H,1-3,7-8,12H2,(H,23,27)(H2,21,28,29)(H,22,24,25)
InChIKeyHNFBJPNAIPQKGC-UHFFFAOYSA-N
XLogP2.23
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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
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
4-[[5-[butyl(propyl)amino]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclopentane]-10-one
CID 170078241
4-[[5-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 145041166
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-[(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-[[5-[(3R)-3-methyl-4-propylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 144708289
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-[(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
tert-butyl (3S)-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 155222966
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1cccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CNC4=O)c1.
What is the InChIKey of 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?
The InChIKey is HNFBJPNAIPQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-30(28,29)15-6-4-5-14(10-15)24-19-22-11-13-9-16-18(27)23-12-20(7-2-1-3-8-20)26(16)17(13)25-19/h4-6,9-11H,1-3,7-8,12H2,(H,23,27)(H2,21,28,29)(H,22,24,25).
What are the key properties of 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?
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 has a molecular weight of 426.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155209079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).