4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C26H29ClF3NO6S — CID 166736044

About 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166736044) has the molecular formula C26H29ClF3NO6S and a molecular weight of 576.03 g/mol. Its IUPAC name is 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 166736044
• Molecular Formula: C26H29ClF3NO6S
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.14
• IUPAC Name: 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: COCCOC[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2
• InChI: InChI=1S/C26H29ClF3NO6S/c1-14-7-16-9-18(12-19(14)26(16,33)13-37-6-5-36-2)38(34,35)23-8-15(3-4-20(23)27)25(32)31-17-10-21(28)24(30)22(29)11-17/h3-4,8,10-11,14,16,18-19,33H,5-7,9,12-13H2,1-2H3,(H,31,32)/t14-,16?,18?,19?,26+/m0/s1
• InChIKey: YQAWOXFZUFIXRF-KFJROVPYSA-N
• XLogP: 4.61
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 166736044) is 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is COCCOC[C@@]1(O)C2CC(S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2.

What is the InChIKey of 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is YQAWOXFZUFIXRF-KFJROVPYSA-N. The full InChI is InChI=1S/C26H29ClF3NO6S/c1-14-7-16-9-18(12-19(14)26(16,33)13-37-6-5-36-2)38(34,35)23-8-15(3-4-20(23)27)25(32)31-17-10-21(28)24(30)22(29)11-17/h3-4,8,10-11,14,16,18-19,33H,5-7,9,12-13H2,1-2H3,(H,31,32)/t14-,16?,18?,19?,26+/m0/s1.

What are the key properties of 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 576.03 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(6S,8R)-8-hydroxy-8-(2-methoxyethoxymethyl)-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166736044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).