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

C21H23FN6O3S — CID 162360033

IUPAC4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[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)NC4CF)cc1
InChIInChI=1S/C21H23FN6O3S/c22-11-16-17-10-13-12-24-20(25-14-4-6-15(7-5-14)32(23,30)31)27-18(13)28(17)21(19(29)26-16)8-2-1-3-9-21/h4-7,10,12,16H,1-3,8-9,11H2,(H,26,29)(H2,23,30,31)(H,24,25,27)
InChIKeyFKAJEPVSQITQLJ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.62
Rot. Bonds4

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

4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide (PubChem CID 162360033) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide
PubChem CID162360033
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[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)NC4CF)cc1
InChIInChI=1S/C21H23FN6O3S/c22-11-16-17-10-13-12-24-20(25-14-4-6-15(7-5-14)32(23,30)31)27-18(13)28(17)21(19(29)26-16)8-2-1-3-9-21/h4-7,10,12,16H,1-3,8-9,11H2,(H,26,29)(H2,23,30,31)(H,24,25,27)
InChIKeyFKAJEPVSQITQLJ-UHFFFAOYSA-N
XLogP2.62
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-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-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide (CID 162360033) is 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-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-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[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)NC4CF)cc1.
What is the InChIKey of 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide?
The InChIKey is FKAJEPVSQITQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c22-11-16-17-10-13-12-24-20(25-14-4-6-15(7-5-14)32(23,30)31)27-18(13)28(17)21(19(29)26-16)8-2-1-3-9-21/h4-7,10,12,16H,1-3,8-9,11H2,(H,26,29)(H2,23,30,31)(H,24,25,27).
What are the key properties of 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide?
4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-(fluoromethyl)-12-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162360033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).