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

C32H29FN4O2S — CID 87306167

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

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide (PubChem CID 87306167) has the molecular formula C32H29FN4O2S and a molecular weight of 552.68 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide
• PubChem CID: 87306167
• Molecular Formula: C32H29FN4O2S
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.20
• IUPAC Name: N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2-c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C32H29FN4O2S/c1-22-29-20-35-37(27-15-13-26(33)14-16-27)30(29)19-24-11-12-25(32(22)24)21-36(18-17-34)40(38,39)31-10-6-5-9-28(31)23-7-3-2-4-8-23/h2-10,13-16,20,22,25H,11-12,18-19,21H2,1H3/t22-,25+/m0/s1
• InChIKey: JTYLBYRUTNBJLU-WIOPSUGQSA-N
• XLogP: 6.26
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide (CID 87306167) is N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide.

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

The canonical SMILES for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccccc2-c2ccccc2)Cc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is JTYLBYRUTNBJLU-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H29FN4O2S/c1-22-29-20-35-37(27-15-13-26(33)14-16-27)30(29)19-24-11-12-25(32(22)24)21-36(18-17-34)40(38,39)31-10-6-5-9-28(31)23-7-3-2-4-8-23/h2-10,13-16,20,22,25H,11-12,18-19,21H2,1H3/t22-,25+/m0/s1.

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

N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 87306167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).