4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide

C23H27FN8O2S — CID 162360393

IUPAC4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide
SMILESC/N=C1\NN(C2CC2)c2cc3cnc(Nc4ccc(S(N)(=O)=O)c(F)c4)nc3n2C12CCCCC2
InChIInChI=1S/C23H27FN8O2S/c1-26-21-23(9-3-2-4-10-23)31-19(32(30-21)16-6-7-16)11-14-13-27-22(29-20(14)31)28-15-5-8-18(17(24)12-15)35(25,33)34/h5,8,11-13,16H,2-4,6-7,9-10H2,1H3,(H,26,30)(H2,25,33,34)(H,27,28,29)
InChIKeyANGPVSPSDASBSA-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.14
Rot. Bonds4

About 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide

4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide (PubChem CID 162360393) has the molecular formula C23H27FN8O2S and a molecular weight of 498.59 g/mol. Its IUPAC name is 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide
PubChem CID162360393
Molecular FormulaC23H27FN8O2S
Molecular Weight498.59 g/mol
Exact Mass498.20
IUPAC Name4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide
SMILESC/N=C1\NN(C2CC2)c2cc3cnc(Nc4ccc(S(N)(=O)=O)c(F)c4)nc3n2C12CCCCC2
InChIInChI=1S/C23H27FN8O2S/c1-26-21-23(9-3-2-4-10-23)31-19(32(30-21)16-6-7-16)11-14-13-27-22(29-20(14)31)28-15-5-8-18(17(24)12-15)35(25,33)34/h5,8,11-13,16H,2-4,6-7,9-10H2,1H3,(H,26,30)(H2,25,33,34)(H,27,28,29)
InChIKeyANGPVSPSDASBSA-UHFFFAOYSA-N
XLogP3.14
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide with MolForge

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Related Compounds

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
N-[10-cyclopropyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide
CID 162360047
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
4-[(11-amino-10-methoxy-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 162359968
5-[(10-ethyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-2-sulfonamide
CID 162360240
4-[(12-fluoro-10-hydroxyspiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360235
6-[(10-cyclopropyl-12-methoxyspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]pyridine-3-sulfonamide
CID 165172537
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
N-methyl-N-[10-propan-2-yl-4-[(6-sulfamoyl-3-pyridinyl)amino]spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]acetamide
CID 162360048
N-[10-ethyl-4-(4-sulfamoylanilino)spiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-12-yl]-N-methylacetamide
CID 162360030
3-[(10-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 155209079
10-hydroxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-12-one
CID 162360335

Frequently Asked Questions

What is the IUPAC name of 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide?
The IUPAC name of 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide (CID 162360393) is 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide?
The canonical SMILES for 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide is C/N=C1\NN(C2CC2)c2cc3cnc(Nc4ccc(S(N)(=O)=O)c(F)c4)nc3n2C12CCCCC2.
What is the InChIKey of 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide?
The InChIKey is ANGPVSPSDASBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2S/c1-26-21-23(9-3-2-4-10-23)31-19(32(30-21)16-6-7-16)11-14-13-27-22(29-20(14)31)28-15-5-8-18(17(24)12-15)35(25,33)34/h5,8,11-13,16H,2-4,6-7,9-10H2,1H3,(H,26,30)(H2,25,33,34)(H,27,28,29).
What are the key properties of 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide?
4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide has a molecular weight of 498.59 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10-cyclopropyl-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]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 162360393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).