4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide

C19H21N7O3S — CID 162360418

IUPAC4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1
InChIInChI=1S/C19H21N7O3S/c20-13-4-6-14(7-5-13)30(28,29)25-18-21-11-12-10-15-23-24-17(27)19(8-2-1-3-9-19)26(15)16(12)22-18/h4-7,10-11,23H,1-3,8-9,20H2,(H,24,27)(H,21,22,25)
InChIKeyQGIFQLWCNWTFNA-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.93
Rot. Bonds3

About 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide

4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (PubChem CID 162360418) has the molecular formula C19H21N7O3S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
PubChem CID162360418
Molecular FormulaC19H21N7O3S
Molecular Weight427.49 g/mol
Exact Mass427.14
IUPAC Name4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1
InChIInChI=1S/C19H21N7O3S/c20-13-4-6-14(7-5-13)30(28,29)25-18-21-11-12-10-15-23-24-17(27)19(8-2-1-3-9-19)26(15)16(12)22-18/h4-7,10-11,23H,1-3,8-9,20H2,(H,24,27)(H,21,22,25)
InChIKeyQGIFQLWCNWTFNA-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (CID 162360418) is 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide is Nc1ccc(S(=O)(=O)Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)cc1.
What is the InChIKey of 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The InChIKey is QGIFQLWCNWTFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3S/c20-13-4-6-14(7-5-13)30(28,29)25-18-21-11-12-10-15-23-24-17(27)19(8-2-1-3-9-19)26(15)16(12)22-18/h4-7,10-11,23H,1-3,8-9,20H2,(H,24,27)(H,21,22,25).
What are the key properties of 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 1.93, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide is sourced from PubChem (CID 162360418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).