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

C19H21N7O3S — CID 162360412

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]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1
InChIInChI=1S/C19H21N7O3S/c20-30(28,29)14-6-4-13(5-7-14)22-18-21-11-12-10-15-24-25-17(27)19(8-2-1-3-9-19)26(15)16(12)23-18/h4-7,10-11,24H,1-3,8-9H2,(H,25,27)(H2,20,28,29)(H,21,22,23)
InChIKeyKGJVKYSVVOQPDL-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.94
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]benzenesulfonamide

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 (PubChem CID 162360412) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 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]benzenesulfonamide.

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]benzenesulfonamide
PubChem CID162360412
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
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]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1
InChIInChI=1S/C19H21N7O3S/c20-30(28,29)14-6-4-13(5-7-14)22-18-21-11-12-10-15-24-25-17(27)19(8-2-1-3-9-19)26(15)16(12)23-18/h4-7,10-11,24H,1-3,8-9H2,(H,25,27)(H2,20,28,29)(H,21,22,23)
InChIKeyKGJVKYSVVOQPDL-UHFFFAOYSA-N
XLogP1.94
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]benzenesulfonamide with MolForge

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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]benzenesulfonamide?
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]benzenesulfonamide (CID 162360412) 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]benzenesulfonamide.
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]benzenesulfonamide?
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]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1.
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]benzenesulfonamide?
The InChIKey is KGJVKYSVVOQPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c20-30(28,29)14-6-4-13(5-7-14)22-18-21-11-12-10-15-24-25-17(27)19(8-2-1-3-9-19)26(15)16(12)23-18/h4-7,10-11,24H,1-3,8-9H2,(H,25,27)(H2,20,28,29)(H,21,22,23).
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]benzenesulfonamide?
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 has a molecular weight of 427.49 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 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]benzenesulfonamide is sourced from PubChem (CID 162360412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).