benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate

C33H38Cl2N2O5S — CID 87761782

About benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate

benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate (PubChem CID 87761782) has the molecular formula C33H38Cl2N2O5S and a molecular weight of 645.65 g/mol. Its IUPAC name is benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate
• PubChem CID: 87761782
• Molecular Formula: C33H38Cl2N2O5S
• Molecular Weight: 645.65 g/mol
• Exact Mass: 644.19
• IUPAC Name: benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate
• SMILES: Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)OS(=O)(=O)c4ccccc4)CC3)CC2)ccc(Cl)c1Cl
• InChI: InChI=1S/C33H38Cl2N2O5S/c1-24-31(13-12-29(34)32(24)35)41-27-16-18-36(19-17-27)23-26-14-20-37(21-15-26)30(22-25-8-4-2-5-9-25)33(38)42-43(39,40)28-10-6-3-7-11-28/h2-13,26-27,30H,14-23H2,1H3/t30-/m0/s1
• InChIKey: DBONGDVDAYWAKF-PMERELPUSA-N
• XLogP: 6.40
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate?

The IUPAC name of benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate (CID 87761782) is benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate.

What is the SMILES notation for benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate?

The canonical SMILES for benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccccc4)C(=O)OS(=O)(=O)c4ccccc4)CC3)CC2)ccc(Cl)c1Cl.

What is the InChIKey of benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate?

The InChIKey is DBONGDVDAYWAKF-PMERELPUSA-N. The full InChI is InChI=1S/C33H38Cl2N2O5S/c1-24-31(13-12-29(34)32(24)35)41-27-16-18-36(19-17-27)23-26-14-20-37(21-15-26)30(22-25-8-4-2-5-9-25)33(38)42-43(39,40)28-10-6-3-7-11-28/h2-13,26-27,30H,14-23H2,1H3/t30-/m0/s1.

What are the key properties of benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate?

benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate has a molecular weight of 645.65 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 87761782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).