4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C26H29ClF3NO7S — CID 142538231

About 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 142538231) has the molecular formula C26H29ClF3NO7S and a molecular weight of 592.03 g/mol. Its IUPAC name is 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 142538231
• Molecular Formula: C26H29ClF3NO7S
• Molecular Weight: 592.03 g/mol
• Exact Mass: 591.13
• IUPAC Name: 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H](O)[C@@H](O)COCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C26H29ClF3NO7S/c1-13(32)22(33)11-38-12-26(35)15-3-4-16(26)8-18(7-15)39(36,37)23-6-14(2-5-19(23)27)25(34)31-17-9-20(28)24(30)21(29)10-17/h2,5-6,9-10,13,15-16,18,22,32-33,35H,3-4,7-8,11-12H2,1H3,(H,31,34)/t13-,15?,16?,18?,22-,26?/m0/s1
• InChIKey: FONVPYIVQRSTEH-IMPQOCOOSA-N
• XLogP: 3.46
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.03
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 142538231) is 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H](O)[C@@H](O)COCC1(O)C2CCC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is FONVPYIVQRSTEH-IMPQOCOOSA-N. The full InChI is InChI=1S/C26H29ClF3NO7S/c1-13(32)22(33)11-38-12-26(35)15-3-4-16(26)8-18(7-15)39(36,37)23-6-14(2-5-19(23)27)25(34)31-17-9-20(28)24(30)21(29)10-17/h2,5-6,9-10,13,15-16,18,22,32-33,35H,3-4,7-8,11-12H2,1H3,(H,31,34)/t13-,15?,16?,18?,22-,26?/m0/s1.

What are the key properties of 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 592.03 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 142538231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).