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]benzenesulfonamide

C20H22N6O3S — CID 165172635

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]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1
InChIInChI=1S/C20H22N6O3S/c21-30(28,29)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,1-3,8-9,11H2,(H,24,27)(H2,21,28,29)(H,22,23,25)
InChIKeyIAPISFUJUUDVNW-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.82
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]benzenesulfonamide

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]benzenesulfonamide (PubChem CID 165172635) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 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]benzenesulfonamide.

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]benzenesulfonamide
PubChem CID165172635
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
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]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)CC(=O)N4)cc1
InChIInChI=1S/C20H22N6O3S/c21-30(28,29)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,1-3,8-9,11H2,(H,24,27)(H2,21,28,29)(H,22,23,25)
InChIKeyIAPISFUJUUDVNW-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]benzenesulfonamide with MolForge

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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]benzenesulfonamide?
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]benzenesulfonamide (CID 165172635) 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]benzenesulfonamide.
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]benzenesulfonamide?
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]benzenesulfonamide is NS(=O)(=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]benzenesulfonamide?
The InChIKey is IAPISFUJUUDVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-30(28,29)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,1-3,8-9,11H2,(H,24,27)(H2,21,28,29)(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]benzenesulfonamide?
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]benzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]benzenesulfonamide is sourced from PubChem (CID 165172635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).