4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C24H26ClF3N2O5S — CID 167246652

About 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 167246652) has the molecular formula C24H26ClF3N2O5S and a molecular weight of 547.00 g/mol. Its IUPAC name is 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 167246652
• Molecular Formula: C24H26ClF3N2O5S
• Molecular Weight: 547.00 g/mol
• Exact Mass: 546.12
• IUPAC Name: 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@@H](CO)NCC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C24H26ClF3N2O5S/c1-12(10-31)29-11-24(33)14-5-15(24)7-17(6-14)36(34,35)21-4-13(2-3-18(21)25)23(32)30-16-8-19(26)22(28)20(27)9-16/h2-4,8-9,12,14-15,17,29,31,33H,5-7,10-11H2,1H3,(H,30,32)/t12-,14?,15?,17?,24?/m0/s1
• InChIKey: GFNUFEITIBFECO-VRMCWZAJSA-N
• XLogP: 3.28
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.00
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 167246652) is 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@@H](CO)NCC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is GFNUFEITIBFECO-VRMCWZAJSA-N. The full InChI is InChI=1S/C24H26ClF3N2O5S/c1-12(10-31)29-11-24(33)14-5-15(24)7-17(6-14)36(34,35)21-4-13(2-3-18(21)25)23(32)30-16-8-19(26)22(28)20(27)9-16/h2-4,8-9,12,14-15,17,29,31,33H,5-7,10-11H2,1H3,(H,30,32)/t12-,14?,15?,17?,24?/m0/s1.

What are the key properties of 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 547.00 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[6-hydroxy-6-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 167246652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).