4-[(12-methyl-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

C21H24N6O3S — CID 162360186

IUPAC4-[(12-methyl-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
SMILESCC1C(=O)Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C21H24N6O3S/c1-13-19(28)25-17-11-14-12-23-20(24-15-5-7-16(8-6-15)31(22,29)30)26-18(14)27(17)21(13)9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,25,28)(H2,22,29,30)(H,23,24,26)
InChIKeyKJHOORCYJSBANN-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.07
Rot. Bonds3

About 4-[(12-methyl-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-[(12-methyl-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 162360186) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[(12-methyl-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-[(12-methyl-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 CID162360186
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name4-[(12-methyl-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
SMILESCC1C(=O)Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2
InChIInChI=1S/C21H24N6O3S/c1-13-19(28)25-17-11-14-12-23-20(24-15-5-7-16(8-6-15)31(22,29)30)26-18(14)27(17)21(13)9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,25,28)(H2,22,29,30)(H,23,24,26)
InChIKeyKJHOORCYJSBANN-UHFFFAOYSA-N
XLogP3.07
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(12-methyl-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-[(12-methyl-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-[(12-methyl-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 162360186) is 4-[(12-methyl-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-[(12-methyl-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-[(12-methyl-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 CC1C(=O)Nc2cc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc3n2C12CCCCC2.
What is the InChIKey of 4-[(12-methyl-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 KJHOORCYJSBANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13-19(28)25-17-11-14-12-23-20(24-15-5-7-16(8-6-15)31(22,29)30)26-18(14)27(17)21(13)9-3-2-4-10-21/h5-8,11-13H,2-4,9-10H2,1H3,(H,25,28)(H2,22,29,30)(H,23,24,26).
What are the key properties of 4-[(12-methyl-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-[(12-methyl-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 440.53 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12-methyl-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 162360186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).