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

C32H32FN3O4S — CID 67197957

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide (PubChem CID 67197957) has the molecular formula C32H32FN3O4S and a molecular weight of 573.69 g/mol. Its IUPAC name is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide
• PubChem CID: 67197957
• Molecular Formula: C32H32FN3O4S
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide
• SMILES: C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CC2
• InChI: InChI=1S/C32H32FN3O4S/c1-22-30-20-34-36(26-11-9-25(33)10-12-26)31(30)19-23-7-8-24(32(22)23)21-35(17-18-37)41(38,39)29-15-13-28(14-16-29)40-27-5-3-2-4-6-27/h2-6,9-16,19-20,22,24,34,37H,7-8,17-18,21H2,1H3/t22-,24+/m0/s1
• InChIKey: ATWRNXBMOANJJQ-LADGPHEKSA-N
• XLogP: 5.75
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide (CID 67197957) is N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide.

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

The canonical SMILES for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CCO)S(=O)(=O)c1ccc(Oc3ccccc3)cc1)CC2.

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

The InChIKey is ATWRNXBMOANJJQ-LADGPHEKSA-N. The full InChI is InChI=1S/C32H32FN3O4S/c1-22-30-20-34-36(26-11-9-25(33)10-12-26)31(30)19-23-7-8-24(32(22)23)21-35(17-18-37)41(38,39)29-15-13-28(14-16-29)40-27-5-3-2-4-6-27/h2-6,9-16,19-20,22,24,34,37H,7-8,17-18,21H2,1H3/t22-,24+/m0/s1.

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

N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide has a molecular weight of 573.69 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]-N-(2-hydroxyethyl)-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 67197957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).