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

C20H22N6O3S — CID 162360287

IUPAC4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[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)CNC4=O)cc1
InChIInChI=1S/C20H22N6O3S/c21-14-4-6-15(7-5-14)30(28,29)25-19-22-11-13-10-16-18(27)23-12-20(8-2-1-3-9-20)26(16)17(13)24-19/h4-7,10-11H,1-3,8-9,12,21H2,(H,23,27)(H,22,24,25)
InChIKeyYJGKHEQGTLAYHU-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.22
Rot. Bonds3

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

4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (PubChem CID 162360287) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
PubChem CID162360287
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[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)CNC4=O)cc1
InChIInChI=1S/C20H22N6O3S/c21-14-4-6-15(7-5-14)30(28,29)25-19-22-11-13-10-16-18(27)23-12-20(8-2-1-3-9-20)26(16)17(13)24-19/h4-7,10-11H,1-3,8-9,12,21H2,(H,23,27)(H,22,24,25)
InChIKeyYJGKHEQGTLAYHU-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The IUPAC name of 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide (CID 162360287) is 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[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-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[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)CNC4=O)cc1.
What is the InChIKey of 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
The InChIKey is YJGKHEQGTLAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c21-14-4-6-15(7-5-14)30(28,29)25-19-22-11-13-10-16-18(27)23-12-20(8-2-1-3-9-20)26(16)17(13)24-19/h4-7,10-11H,1-3,8-9,12,21H2,(H,23,27)(H,22,24,25).
What are the key properties of 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide?
4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)benzenesulfonamide is sourced from PubChem (CID 162360287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).