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

C27H29FN4O4S — CID 58242910

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

2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide (PubChem CID 58242910) has the molecular formula C27H29FN4O4S and a molecular weight of 524.62 g/mol. Its IUPAC name is 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide
• PubChem CID: 58242910
• Molecular Formula: C27H29FN4O4S
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCO)S(=O)(=O)c1ccccc1C(N)=O
• InChI: InChI=1S/C27H29FN4O4S/c1-27-15-18-16-30-32(22-10-8-21(28)9-11-22)24(18)14-19(27)6-7-20(27)17-31(12-13-33)37(35,36)25-5-3-2-4-23(25)26(29)34/h2-5,8-11,14,16,20,33H,6-7,12-13,15,17H2,1H3,(H2,29,34)/t20-,27+/m1/s1
• InChIKey: RDJKWRHLHVPOFY-HRFSGMKKSA-N
• XLogP: 3.15
• TPSA: 118.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide (CID 58242910) is 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide.

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

The canonical SMILES for 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]2CN(CCO)S(=O)(=O)c1ccccc1C(N)=O.

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

The InChIKey is RDJKWRHLHVPOFY-HRFSGMKKSA-N. The full InChI is InChI=1S/C27H29FN4O4S/c1-27-15-18-16-30-32(22-10-8-21(28)9-11-22)24(18)14-19(27)6-7-20(27)17-31(12-13-33)37(35,36)25-5-3-2-4-23(25)26(29)34/h2-5,8-11,14,16,20,33H,6-7,12-13,15,17H2,1H3,(H2,29,34)/t20-,27+/m1/s1.

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

2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide has a molecular weight of 524.62 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzamide is sourced from PubChem (CID 58242910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).