1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone

C33H37N3O7S — CID 10461523

About 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone

1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10461523) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 10461523
• Molecular Formula: C33H37N3O7S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.24
• IUPAC Name: 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
• SMILES: C[C@@H]1CN(C2CCN(C(=O)c3cccc4c3OCO4)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H37N3O7S/c1-22-19-35(25-12-14-34(15-13-25)33(37)28-4-3-5-30-32(28)43-21-41-30)16-17-36(22)23(2)24-6-8-26(9-7-24)44(38,39)27-10-11-29-31(18-27)42-20-40-29/h3-11,18,22-23,25H,12-17,19-21H2,1-2H3/t22-,23+/m1/s1
• InChIKey: HOOSOKYKVZPGIB-PKTZIBPZSA-N
• XLogP: 4.35
• TPSA: 97.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone (CID 10461523) is 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is C[C@@H]1CN(C2CCN(C(=O)c3cccc4c3OCO4)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is HOOSOKYKVZPGIB-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-22-19-35(25-12-14-34(15-13-25)33(37)28-4-3-5-30-32(28)43-21-41-30)16-17-36(22)23(2)24-6-8-26(9-7-24)44(38,39)27-10-11-29-31(18-27)42-20-40-29/h3-11,18,22-23,25H,12-17,19-21H2,1-2H3/t22-,23+/m1/s1.

What are the key properties of 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone?

1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 619.74 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-4-yl-[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10461523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).