N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide

C25H34FN3O5S2 — CID 11318685

About N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide

N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide (PubChem CID 11318685) has the molecular formula C25H34FN3O5S2 and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide
• PubChem CID: 11318685
• Molecular Formula: C25H34FN3O5S2
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](CN1[C@H](C)CCC[C@@H]1C)NC(=O)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C25H34FN3O5S2/c1-17-8-11-21(26)14-24(17)36(33,34)27-15-22(16-29-18(2)6-5-7-19(29)3)28-25(30)20-9-12-23(13-10-20)35(4,31)32/h8-14,18-19,22,27H,5-7,15-16H2,1-4H3,(H,28,30)/t18-,19+,22-/m0/s1
• InChIKey: ALJBOFKIKCLUMT-JQVVWYNYSA-N
• XLogP: 2.88
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide?

The IUPAC name of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide (CID 11318685) is N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide.

What is the SMILES notation for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide?

The canonical SMILES for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide is Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](CN1[C@H](C)CCC[C@@H]1C)NC(=O)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide?

The InChIKey is ALJBOFKIKCLUMT-JQVVWYNYSA-N. The full InChI is InChI=1S/C25H34FN3O5S2/c1-17-8-11-21(26)14-24(17)36(33,34)27-15-22(16-29-18(2)6-5-7-19(29)3)28-25(30)20-9-12-23(13-10-20)35(4,31)32/h8-14,18-19,22,27H,5-7,15-16H2,1-4H3,(H,28,30)/t18-,19+,22-/m0/s1.

What are the key properties of N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide?

N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide has a molecular weight of 539.70 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]propan-2-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 11318685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).