2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C28H27N3O6S — CID 18894967

About 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18894967) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18894967
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: O=C(O)c1ccccc1C(=O)Nc1cccc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
• InChI: InChI=1S/C28H27N3O6S/c32-26(31-12-10-30(11-13-31)16-19-8-9-24-25(14-19)37-18-36-24)17-38-21-5-3-4-20(15-21)29-27(33)22-6-1-2-7-23(22)28(34)35/h1-9,14-15H,10-13,16-18H2,(H,29,33)(H,34,35)
• InChIKey: SBHJWYOUXYZLLD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18894967) is 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1.

What is the InChIKey of 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is SBHJWYOUXYZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c32-26(31-12-10-30(11-13-31)16-19-8-9-24-25(14-19)37-18-36-24)17-38-21-5-3-4-20(15-21)29-27(33)22-6-1-2-7-23(22)28(34)35/h1-9,14-15H,10-13,16-18H2,(H,29,33)(H,34,35).

What are the key properties of 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 533.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18894967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).