3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide

C24H29FN2O4S2 — CID 26468849

About 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide (PubChem CID 26468849) has the molecular formula C24H29FN2O4S2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide
• PubChem CID: 26468849
• Molecular Formula: C24H29FN2O4S2
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.16
• IUPAC Name: 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1
• InChI: InChI=1S/C24H29FN2O4S2/c1-15-10-16(2)14-27(13-15)33(29,30)23-11-17(4-6-21(23)31-3)24(28)26-20-8-9-32-22-7-5-18(25)12-19(20)22/h4-7,11-12,15-16,20H,8-10,13-14H2,1-3H3,(H,26,28)/t15-,16+,20-/m1/s1
• InChIKey: LSGYIPUSZCKTJO-GQIGUUNPSA-N
• XLogP: 4.47
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide?

The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide (CID 26468849) is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide?

The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1.

What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide?

The InChIKey is LSGYIPUSZCKTJO-GQIGUUNPSA-N. The full InChI is InChI=1S/C24H29FN2O4S2/c1-15-10-16(2)14-27(13-15)33(29,30)23-11-17(4-6-21(23)31-3)24(28)26-20-8-9-32-22-7-5-18(25)12-19(20)22/h4-7,11-12,15-16,20H,8-10,13-14H2,1-3H3,(H,26,28)/t15-,16+,20-/m1/s1.

What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide?

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide has a molecular weight of 492.64 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide is sourced from PubChem (CID 26468849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).