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

C26H27ClFN3O3S — CID 67198798

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

2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 67198798) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide
• PubChem CID: 67198798
• Molecular Formula: C26H27ClFN3O3S
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide
• SMILES: C[C@@H]1C2=C(CC[C@@H]2CN(CCO)S(=O)(=O)c2ccccc2Cl)Cc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C26H27ClFN3O3S/c1-17-22-15-29-31(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-30(12-13-32)35(33,34)25-5-3-2-4-23(25)27/h2-5,8-11,15,17,19,32H,6-7,12-14,16H2,1H3/t17-,19+/m0/s1
• InChIKey: AXUWWQQYILQZRH-PKOBYXMFSA-N
• XLogP: 4.71
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 67198798) is 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide.

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

The canonical SMILES for 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide is C[C@@H]1C2=C(CC[C@@H]2CN(CCO)S(=O)(=O)c2ccccc2Cl)Cc2c1cnn2-c1ccc(F)cc1.

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

The InChIKey is AXUWWQQYILQZRH-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-17-22-15-29-31(21-10-8-20(28)9-11-21)24(22)14-18-6-7-19(26(17)18)16-30(12-13-32)35(33,34)25-5-3-2-4-23(25)27/h2-5,8-11,15,17,19,32H,6-7,12-14,16H2,1H3/t17-,19+/m0/s1.

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

2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 516.04 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 67198798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).