2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

C27H24FN5O2S — CID 87306622

About 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (PubChem CID 87306622) has the molecular formula C27H24FN5O2S and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
• PubChem CID: 87306622
• Molecular Formula: C27H24FN5O2S
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2C#N)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C27H24FN5O2S/c1-18-24-16-31-33(23-10-8-22(28)9-11-23)25(24)14-19-6-7-21(27(18)19)17-32(13-12-29)36(34,35)26-5-3-2-4-20(26)15-30/h2-5,8-11,16,18,21H,6-7,13-14,17H2,1H3/t18-,21+/m0/s1
• InChIKey: KMQZGDRTMHXAHI-GHTZIAJQSA-N
• XLogP: 4.46
• TPSA: 102.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?

The IUPAC name of 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (CID 87306622) is 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?

The canonical SMILES for 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2C#N)Cc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?

The InChIKey is KMQZGDRTMHXAHI-GHTZIAJQSA-N. The full InChI is InChI=1S/C27H24FN5O2S/c1-18-24-16-31-33(23-10-8-22(28)9-11-23)25(24)14-19-6-7-21(27(18)19)17-32(13-12-29)36(34,35)26-5-3-2-4-20(26)15-30/h2-5,8-11,16,18,21H,6-7,13-14,17H2,1H3/t18-,21+/m0/s1.

What are the key properties of 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?

2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 501.59 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 87306622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).