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

C27H31ClF3NO7S — CID 174096146

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

4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 174096146) has the molecular formula C27H31ClF3NO7S and a molecular weight of 606.06 g/mol. Its IUPAC name is 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 174096146
• Molecular Formula: C27H31ClF3NO7S
• Molecular Weight: 606.06 g/mol
• Exact Mass: 605.15
• IUPAC Name: 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H](O)[C@@H](O)COC[C@@]1(O)C2C[C@@H](S(=O)(=O)c3cc(C(=O)Nc4cc(F)c(F)c(F)c4)ccc3Cl)CC1[C@@H](C)C2
• InChI: InChI=1S/C27H31ClF3NO7S/c1-13-5-16-7-18(10-19(13)27(16,36)12-39-11-23(34)14(2)33)40(37,38)24-6-15(3-4-20(24)28)26(35)32-17-8-21(29)25(31)22(30)9-17/h3-4,6,8-9,13-14,16,18-19,23,33-34,36H,5,7,10-12H2,1-2H3,(H,32,35)/t13-,14-,16?,18+,19?,23-,27+/m0/s1
• InChIKey: XXOXKOOXCBRYSL-NUYIKNKDSA-N
• XLogP: 3.71
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.06
LogP ≤ 5	3.71
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-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 174096146) is 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H](O)[C@@H](O)COC[C@@]1(O)C2C[C@@H](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-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is XXOXKOOXCBRYSL-NUYIKNKDSA-N. The full InChI is InChI=1S/C27H31ClF3NO7S/c1-13-5-16-7-18(10-19(13)27(16,36)12-39-11-23(34)14(2)33)40(37,38)24-6-15(3-4-20(24)28)26(35)32-17-8-21(29)25(31)22(30)9-17/h3-4,6,8-9,13-14,16,18-19,23,33-34,36H,5,7,10-12H2,1-2H3,(H,32,35)/t13-,14-,16?,18+,19?,23-,27+/m0/s1.

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

4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 606.06 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(3R,6S,8R)-8-[[(2S,3S)-2,3-dihydroxybutoxy]methyl]-8-hydroxy-6-methyl-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 174096146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).