4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide

C23H25ClF2N2O6S2 — CID 167247002

About 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide

4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide (PubChem CID 167247002) has the molecular formula C23H25ClF2N2O6S2 and a molecular weight of 563.04 g/mol. Its IUPAC name is 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
• PubChem CID: 167247002
• Molecular Formula: C23H25ClF2N2O6S2
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.08
• IUPAC Name: 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide
• SMILES: Cc1cc(F)c(F)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)C2CC3C[C@@H](C2)C3(O)CNS(C)(=O)=O)c1
• InChI: InChI=1S/C23H25ClF2N2O6S2/c1-12-5-18(25)19(26)10-20(12)28-22(29)13-3-4-17(24)21(6-13)36(33,34)16-8-14-7-15(9-16)23(14,30)11-27-35(2,31)32/h3-6,10,14-16,27,30H,7-9,11H2,1-2H3,(H,28,29)/t14-,15?,16?,23?/m0/s1
• InChIKey: ALPBFEJYKYQQLF-PWIVJCFOSA-N
• XLogP: 3.03
• TPSA: 129.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?

The IUPAC name of 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide (CID 167247002) is 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide.

What is the SMILES notation for 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?

The canonical SMILES for 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide is Cc1cc(F)c(F)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)C2CC3C[C@@H](C2)C3(O)CNS(C)(=O)=O)c1.

What is the InChIKey of 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?

The InChIKey is ALPBFEJYKYQQLF-PWIVJCFOSA-N. The full InChI is InChI=1S/C23H25ClF2N2O6S2/c1-12-5-18(25)19(26)10-20(12)28-22(29)13-3-4-17(24)21(6-13)36(33,34)16-8-14-7-15(9-16)23(14,30)11-27-35(2,31)32/h3-6,10,14-16,27,30H,7-9,11H2,1-2H3,(H,28,29)/t14-,15?,16?,23?/m0/s1.

What are the key properties of 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide?

4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide has a molecular weight of 563.04 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(4,5-difluoro-2-methylphenyl)-3-[[(5S)-6-hydroxy-6-(methanesulfonamidomethyl)-3-bicyclo[3.1.1]heptanyl]sulfonyl]benzamide is sourced from PubChem (CID 167247002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).