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

C23H23F3N4O5S — CID 137409594

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

4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 137409594) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 137409594
• Molecular Formula: C23H23F3N4O5S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.13
• IUPAC Name: 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H]1CC2C[C@](O)(CO)CC1C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1N=[N+]=[N-]
• InChI: InChI=1S/C23H23F3N4O5S/c1-11-4-13-8-23(33,10-31)9-15(11)21(13)36(34,35)19-5-12(2-3-18(19)29-30-27)22(32)28-14-6-16(24)20(26)17(25)7-14/h2-3,5-7,11,13,15,21,31,33H,4,8-10H2,1H3,(H,28,32)/t11-,13?,15?,21?,23+/m0/s1
• InChIKey: OAIUBKVJFMLUTP-UAWRSQPPSA-N
• XLogP: 4.23
• TPSA: 152.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 137409594) is 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

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

The canonical SMILES for 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is C[C@H]1CC2C[C@](O)(CO)CC1C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1N=[N+]=[N-].

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

The InChIKey is OAIUBKVJFMLUTP-UAWRSQPPSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-11-4-13-8-23(33,10-31)9-15(11)21(13)36(34,35)19-5-12(2-3-18(19)29-30-27)22(32)28-14-6-16(24)20(26)17(25)7-14/h2-3,5-7,11,13,15,21,31,33H,4,8-10H2,1H3,(H,28,32)/t11-,13?,15?,21?,23+/m0/s1.

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

4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 524.52 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azido-3-[[(3R,6S)-3-hydroxy-3-(hydroxymethyl)-6-methyl-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 137409594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).