3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide

C20H22FN7OS — CID 162360434

IUPAC3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
SMILESCN1N=CC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)=O)cc3F)nc12
InChIInChI=1S/C20H22FN7OS/c1-27-17-9-13-11-23-19(25-16-6-5-14(30(22)29)10-15(16)21)26-18(13)28(17)20(12-24-27)7-3-2-4-8-20/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,25,26)
InChIKeyLSJKMECQXHVVPV-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.39
Rot. Bonds3

About 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide

3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide (PubChem CID 162360434) has the molecular formula C20H22FN7OS and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide.

Molecular Properties

Compound Name3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
PubChem CID162360434
Molecular FormulaC20H22FN7OS
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC Name3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
SMILESCN1N=CC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)=O)cc3F)nc12
InChIInChI=1S/C20H22FN7OS/c1-27-17-9-13-11-23-19(25-16-6-5-14(30(22)29)10-15(16)21)26-18(13)28(17)20(12-24-27)7-3-2-4-8-20/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,25,26)
InChIKeyLSJKMECQXHVVPV-UHFFFAOYSA-N
XLogP3.39
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide 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
4-[(11-oxospiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide
CID 162360001
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
4-[[12-oxo-10-(trifluoromethyl)spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl]amino]benzenesulfinamide
CID 162360174
4-amino-N-(10,12-dimethylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)benzenesulfonamide
CID 162360198
2-(4-carbamoyl-2-fluoroanilino)-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 178155472
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]benzenesulfinate
CID 165172599
2-(4-ethylsulfonyl-2-methylanilino)-6-fluoro-8-spiro[2.4]heptan-7-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599015
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
4-[(6-chloro-8-cyclopentyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-N,N,3-trimethylbenzenesulfinamide
CID 170953422
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
4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 70648280

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide?
The IUPAC name of 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide (CID 162360434) is 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide.
What is the SMILES notation for 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide?
The canonical SMILES for 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide is CN1N=CC2(CCCCC2)n2c1cc1cnc(Nc3ccc(S(N)=O)cc3F)nc12.
What is the InChIKey of 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide?
The InChIKey is LSJKMECQXHVVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7OS/c1-27-17-9-13-11-23-19(25-16-6-5-14(30(22)29)10-15(16)21)26-18(13)28(17)20(12-24-27)7-3-2-4-8-20/h5-6,9-12H,2-4,7-8,22H2,1H3,(H,23,25,26).
What are the key properties of 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide?
3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide has a molecular weight of 427.51 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(10-methylspiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8,11-pentaene-13,1'-cyclohexane]-4-yl)amino]benzenesulfinamide is sourced from PubChem (CID 162360434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).