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

C33H37Cl2FN2O5S — CID 87075453

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

benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 87075453) has the molecular formula C33H37Cl2FN2O5S and a molecular weight of 663.64 g/mol. Its IUPAC name is benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
• PubChem CID: 87075453
• Molecular Formula: C33H37Cl2FN2O5S
• Molecular Weight: 663.64 g/mol
• Exact Mass: 662.18
• IUPAC Name: benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
• SMILES: Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)C(=O)OS(=O)(=O)c4ccccc4)CC3)CC2)ccc(Cl)c1Cl
• InChI: InChI=1S/C33H37Cl2FN2O5S/c1-23-31(12-11-29(34)32(23)35)42-27-15-17-37(18-16-27)22-25-13-19-38(20-14-25)30(21-24-7-9-26(36)10-8-24)33(39)43-44(40,41)28-5-3-2-4-6-28/h2-12,25,27,30H,13-22H2,1H3/t30-/m0/s1
• InChIKey: MBCNNUYRIOMTDK-PMERELPUSA-N
• XLogP: 6.54
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.64
LogP ≤ 5	6.54
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-(4-fluorophenyl)propanoate?

The IUPAC name of benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate (CID 87075453) is benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate.

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

The canonical SMILES for benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate is Cc1c(OC2CCN(CC3CCN([C@@H](Cc4ccc(F)cc4)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-(4-fluorophenyl)propanoate?

The InChIKey is MBCNNUYRIOMTDK-PMERELPUSA-N. The full InChI is InChI=1S/C33H37Cl2FN2O5S/c1-23-31(12-11-29(34)32(23)35)42-27-15-17-37(18-16-27)22-25-13-19-38(20-14-25)30(21-24-7-9-26(36)10-8-24)33(39)43-44(40,41)28-5-3-2-4-6-28/h2-12,25,27,30H,13-22H2,1H3/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-(4-fluorophenyl)propanoate?

benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 663.64 g/mol, XLogP of 6.54, 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-(4-fluorophenyl)propanoate is sourced from PubChem (CID 87075453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).