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

C20H21FN6O3S — CID 162360235

IUPAC4-[(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
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(F)=NC4O)cc1
InChIInChI=1S/C20H21FN6O3S/c21-18-20(8-2-1-3-9-20)27-15(17(28)26-18)10-12-11-23-19(25-16(12)27)24-13-4-6-14(7-5-13)31(22,29)30/h4-7,10-11,17,28H,1-3,8-9H2,(H2,22,29,30)(H,23,24,25)
InChIKeyMUAJSOUCTIBMEJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.85
Rot. Bonds3

About 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

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 (PubChem CID 162360235) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162360235
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC Name4-[(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
SMILESNS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(F)=NC4O)cc1
InChIInChI=1S/C20H21FN6O3S/c21-18-20(8-2-1-3-9-20)27-15(17(28)26-18)10-12-11-23-19(25-16(12)27)24-13-4-6-14(7-5-13)31(22,29)30/h4-7,10-11,17,28H,1-3,8-9H2,(H2,22,29,30)(H,23,24,25)
InChIKeyMUAJSOUCTIBMEJ-UHFFFAOYSA-N
XLogP2.85
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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-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
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
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-[[12-amino-8-[[4-[(10-aminospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10-pentaene-13,1'-cyclohexane]-4-yl)amino]phenyl]sulfonylamino]spiro[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 162360026
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NS(=O)(=O)c1ccc(Nc2ncc3cc4n(c3n2)C2(CCCCC2)C(F)=NC4O)cc1.
What is the InChIKey of 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?
The InChIKey is MUAJSOUCTIBMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c21-18-20(8-2-1-3-9-20)27-15(17(28)26-18)10-12-11-23-19(25-16(12)27)24-13-4-6-14(7-5-13)31(22,29)30/h4-7,10-11,17,28H,1-3,8-9H2,(H2,22,29,30)(H,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 444.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162360235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).