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

C22H27FN8O2S — CID 165172618

IUPAC4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide
SMILESCCN1N/C(=N\C)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc12
InChIInChI=1S/C22H27FN8O2S/c1-3-30-18-11-14-13-26-21(27-17-8-7-15(12-16(17)23)34(24,32)33)28-19(14)31(18)22(20(25-2)29-30)9-5-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,29)(H2,24,32,33)(H,26,27,28)
InChIKeyJTFRPNBYTCPDIF-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.99
Rot. Bonds4

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

4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide (PubChem CID 165172618) has the molecular formula C22H27FN8O2S and a molecular weight of 486.58 g/mol. Its IUPAC name is 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide
PubChem CID165172618
Molecular FormulaC22H27FN8O2S
Molecular Weight486.58 g/mol
Exact Mass486.20
IUPAC Name4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide
SMILESCCN1N/C(=N\C)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc12
InChIInChI=1S/C22H27FN8O2S/c1-3-30-18-11-14-13-26-21(27-17-8-7-15(12-16(17)23)34(24,32)33)28-19(14)31(18)22(20(25-2)29-30)9-5-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,29)(H2,24,32,33)(H,26,27,28)
InChIKeyJTFRPNBYTCPDIF-UHFFFAOYSA-N
XLogP2.99
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide (CID 165172618) is 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide is CCN1N/C(=N\C)C2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)(=O)=O)cc3F)nc12.
What is the InChIKey of 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide?
The InChIKey is JTFRPNBYTCPDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2S/c1-3-30-18-11-14-13-26-21(27-17-8-7-15(12-16(17)23)34(24,32)33)28-19(14)31(18)22(20(25-2)29-30)9-5-4-6-10-22/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,25,29)(H2,24,32,33)(H,26,27,28).
What are the key properties of 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide?
4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide has a molecular weight of 486.58 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10-ethyl-12-methyliminospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 165172618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).