1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide

C33H46Cl2N2O4SSi — CID 140573105

About 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide

1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide (PubChem CID 140573105) has the molecular formula C33H46Cl2N2O4SSi and a molecular weight of 665.80 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide
• PubChem CID: 140573105
• Molecular Formula: C33H46Cl2N2O4SSi
• Molecular Weight: 665.80 g/mol
• Exact Mass: 664.23
• IUPAC Name: 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide
• SMILES: C=CC[C@@]1(COCC[Si](C)(C)C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CC2(S(N)(=O)=O)CC2)C1=O
• InChI: InChI=1S/C33H46Cl2N2O4SSi/c1-6-15-32(23-41-18-19-43(3,4)5)22-29(25-9-8-10-27(35)20-25)30(24-11-13-26(34)14-12-24)37(31(32)38)28(7-2)21-33(16-17-33)42(36,39)40/h6,8-14,20,28-30H,1,7,15-19,21-23H2,2-5H3,(H2,36,39,40)/t28-,29+,30+,32-/m0/s1
• InChIKey: ANJQEYJCJWIMDP-TWXNZYBRSA-N
• XLogP: 7.96
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide?

The IUPAC name of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide (CID 140573105) is 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide.

What is the SMILES notation for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide?

The canonical SMILES for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide is C=CC[C@@]1(COCC[Si](C)(C)C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC)CC2(S(N)(=O)=O)CC2)C1=O.

What is the InChIKey of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide?

The InChIKey is ANJQEYJCJWIMDP-TWXNZYBRSA-N. The full InChI is InChI=1S/C33H46Cl2N2O4SSi/c1-6-15-32(23-41-18-19-43(3,4)5)22-29(25-9-8-10-27(35)20-25)30(24-11-13-26(34)14-12-24)37(31(32)38)28(7-2)21-33(16-17-33)42(36,39)40/h6,8-14,20,28-30H,1,7,15-19,21-23H2,2-5H3,(H2,36,39,40)/t28-,29+,30+,32-/m0/s1.

What are the key properties of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide?

1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide has a molecular weight of 665.80 g/mol, XLogP of 7.96, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxo-3-prop-2-enyl-3-(2-trimethylsilylethoxymethyl)piperidin-1-yl]butyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 140573105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).