2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one

C23H37N3O4S — CID 92758505

About 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one

2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one (PubChem CID 92758505) has the molecular formula C23H37N3O4S and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 92758505
• Molecular Formula: C23H37N3O4S
• Molecular Weight: 451.63 g/mol
• Exact Mass: 451.25
• IUPAC Name: 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one
• SMILES: CCC(CC)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1
• InChI: InChI=1S/C23H37N3O4S/c1-5-19(6-2)23(27)25-14-12-24(13-15-25)21-16-20(9-10-22(21)30-4)31(28,29)26-11-7-8-18(3)17-26/h9-10,16,18-19H,5-8,11-15,17H2,1-4H3/t18-/m1/s1
• InChIKey: RYWFERBTTSFVRK-GOSISDBHSA-N
• XLogP: 3.20
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one (CID 92758505) is 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc2OC)CC1.

What is the InChIKey of 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one?

The InChIKey is RYWFERBTTSFVRK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H37N3O4S/c1-5-19(6-2)23(27)25-14-12-24(13-15-25)21-16-20(9-10-22(21)30-4)31(28,29)26-11-7-8-18(3)17-26/h9-10,16,18-19H,5-8,11-15,17H2,1-4H3/t18-/m1/s1.

What are the key properties of 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one?

2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one has a molecular weight of 451.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 92758505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).