3-fluoro-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

C19H20FN7O3S — CID 162360067

IUPAC3-fluoro-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
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)c(F)c1
InChIInChI=1S/C19H20FN7O3S/c20-13-9-12(31(21,29)30)4-5-14(13)23-18-22-10-11-8-15-25-26-17(28)19(6-2-1-3-7-19)27(15)16(11)24-18/h4-5,8-10,25H,1-3,6-7H2,(H,26,28)(H2,21,29,30)(H,22,23,24)
InChIKeyIGRUZUPXIMOYOP-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.08
Rot. Bonds3

About 3-fluoro-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

3-fluoro-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 162360067) has the molecular formula C19H20FN7O3S and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-fluoro-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 Name3-fluoro-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 CID162360067
Molecular FormulaC19H20FN7O3S
Molecular Weight445.48 g/mol
Exact Mass445.13
IUPAC Name3-fluoro-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
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(=O)NN4)c(F)c1
InChIInChI=1S/C19H20FN7O3S/c20-13-9-12(31(21,29)30)4-5-14(13)23-18-22-10-11-8-15-25-26-17(28)19(6-2-1-3-7-19)27(15)16(11)24-18/h4-5,8-10,25H,1-3,6-7H2,(H,26,28)(H2,21,29,30)(H,22,23,24)
InChIKeyIGRUZUPXIMOYOP-UHFFFAOYSA-N
XLogP2.08
TPSA144.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-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 3-fluoro-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 3-fluoro-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 162360067) is 3-fluoro-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 3-fluoro-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 3-fluoro-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)c(F)c1.
What is the InChIKey of 3-fluoro-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 IGRUZUPXIMOYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN7O3S/c20-13-9-12(31(21,29)30)4-5-14(13)23-18-22-10-11-8-15-25-26-17(28)19(6-2-1-3-7-19)27(15)16(11)24-18/h4-5,8-10,25H,1-3,6-7H2,(H,26,28)(H2,21,29,30)(H,22,23,24).
What are the key properties of 3-fluoro-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?
3-fluoro-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 445.48 g/mol, XLogP of 2.08, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 162360067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).