methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate

C29H32FN3O5S — CID 58242867

About methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate (PubChem CID 58242867) has the molecular formula C29H32FN3O5S and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate
• PubChem CID: 58242867
• Molecular Formula: C29H32FN3O5S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.20
• IUPAC Name: methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)C[C@H](C)O
• InChI: InChI=1S/C29H32FN3O5S/c1-19(34)17-32(39(36,37)27-7-5-4-6-25(27)28(35)38-3)18-22-9-8-21-14-26-20(15-29(21,22)2)16-31-33(26)24-12-10-23(30)11-13-24/h4-7,10-14,16,19,22,34H,8-9,15,17-18H2,1-3H3/t19-,22+,29-/m0/s1
• InChIKey: GXZKLSFBLZYNQS-JLDOJFOQSA-N
• XLogP: 4.23
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate?

The IUPAC name of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate (CID 58242867) is methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate?

The canonical SMILES for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)C[C@H](C)O.

What is the InChIKey of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate?

The InChIKey is GXZKLSFBLZYNQS-JLDOJFOQSA-N. The full InChI is InChI=1S/C29H32FN3O5S/c1-19(34)17-32(39(36,37)27-7-5-4-6-25(27)28(35)38-3)18-22-9-8-21-14-26-20(15-29(21,22)2)16-31-33(26)24-12-10-23(30)11-13-24/h4-7,10-14,16,19,22,34H,8-9,15,17-18H2,1-3H3/t19-,22+,29-/m0/s1.

What are the key properties of methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate?

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate has a molecular weight of 553.66 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]benzoate is sourced from PubChem (CID 58242867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).