4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C23H23ClF3NO6S — CID 166672040

About 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 166672040) has the molecular formula C23H23ClF3NO6S and a molecular weight of 533.95 g/mol. Its IUPAC name is 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 166672040
• Molecular Formula: C23H23ClF3NO6S
• Molecular Weight: 533.95 g/mol
• Exact Mass: 533.09
• IUPAC Name: 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H]1C[C@H]2C(O)[C@](O)(CO)CC1C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
• InChI: InChI=1S/C23H23ClF3NO6S/c1-10-4-13-20(14(10)8-23(32,9-29)21(13)30)35(33,34)18-5-11(2-3-15(18)24)22(31)28-12-6-16(25)19(27)17(26)7-12/h2-3,5-7,10,13-14,20-21,29-30,32H,4,8-9H2,1H3,(H,28,31)/t10-,13+,14?,20?,21?,23+/m0/s1
• InChIKey: COVHVPDYFZLJHX-GFIHLVKLSA-N
• XLogP: 2.91
• TPSA: 123.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.95
LogP ≤ 5	2.91
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-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 166672040) is 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1C[C@H]2C(O)[C@](O)(CO)CC1C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.

What is the InChIKey of 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is COVHVPDYFZLJHX-GFIHLVKLSA-N. The full InChI is InChI=1S/C23H23ClF3NO6S/c1-10-4-13-20(14(10)8-23(32,9-29)21(13)30)35(33,34)18-5-11(2-3-15(18)24)22(31)28-12-6-16(25)19(27)17(26)7-12/h2-3,5-7,10,13-14,20-21,29-30,32H,4,8-9H2,1H3,(H,28,31)/t10-,13+,14?,20?,21?,23+/m0/s1.

What are the key properties of 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 533.95 g/mol, XLogP of 2.91, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[(1S,3R,6S)-2,3-dihydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 166672040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).