1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone

C29H42N4O3S — CID 154987773

About 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone

1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone (PubChem CID 154987773) has the molecular formula C29H42N4O3S and a molecular weight of 526.75 g/mol. Its IUPAC name is 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone
• PubChem CID: 154987773
• Molecular Formula: C29H42N4O3S
• Molecular Weight: 526.75 g/mol
• Exact Mass: 526.30
• IUPAC Name: 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(C)Cc2ccc([C@H]3CN(S(C)(=O)=O)CCN3C(C)C)cc2)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C29H42N4O3S/c1-22(2)32-18-16-31(37(5,35)36)21-29(32)27-13-11-25(12-14-27)19-23(3)33-17-15-30(24(4)34)20-28(33)26-9-7-6-8-10-26/h6-14,22-23,28-29H,15-21H2,1-5H3/t23?,28-,29-/m1/s1
• InChIKey: AGJXRXFUHWHJRK-YDXUMQLFSA-N
• XLogP: 3.55
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.75
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone (CID 154987773) is 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone is CC(=O)N1CCN(C(C)Cc2ccc([C@H]3CN(S(C)(=O)=O)CCN3C(C)C)cc2)[C@@H](c2ccccc2)C1.

What is the InChIKey of 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone?

The InChIKey is AGJXRXFUHWHJRK-YDXUMQLFSA-N. The full InChI is InChI=1S/C29H42N4O3S/c1-22(2)32-18-16-31(37(5,35)36)21-29(32)27-13-11-25(12-14-27)19-23(3)33-17-15-30(24(4)34)20-28(33)26-9-7-6-8-10-26/h6-14,22-23,28-29H,15-21H2,1-5H3/t23?,28-,29-/m1/s1.

What are the key properties of 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone?

1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone has a molecular weight of 526.75 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[1-[4-[(2S)-4-methylsulfonyl-1-propan-2-ylpiperazin-2-yl]phenyl]propan-2-yl]-3-phenylpiperazin-1-yl]ethanone is sourced from PubChem (CID 154987773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).