1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide

C31H38Cl2N2O3S — CID 140573134

About 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide

1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide (PubChem CID 140573134) has the molecular formula C31H38Cl2N2O3S and a molecular weight of 589.63 g/mol. Its IUPAC name is 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide
• PubChem CID: 140573134
• Molecular Formula: C31H38Cl2N2O3S
• Molecular Weight: 589.63 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide
• SMILES: C=CC[C@@]1(CC)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC2(S(N)(=O)=O)CCC2)C2CC2)C1=O
• InChI: InChI=1S/C31H38Cl2N2O3S/c1-3-15-30(4-2)19-26(23-7-5-8-25(33)18-23)28(22-11-13-24(32)14-12-22)35(29(30)36)27(21-9-10-21)20-31(16-6-17-31)39(34,37)38/h3,5,7-8,11-14,18,21,26-28H,1,4,6,9-10,15-17,19-20H2,2H3,(H2,34,37,38)/t26-,27+,28-,30+/m1/s1
• InChIKey: WGJALHBYPPCDBO-UONLKORASA-N
• XLogP: 7.40
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.63
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide?

The IUPAC name of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide (CID 140573134) is 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide.

What is the SMILES notation for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide?

The canonical SMILES for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide is C=CC[C@@]1(CC)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CC2(S(N)(=O)=O)CCC2)C2CC2)C1=O.

What is the InChIKey of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide?

The InChIKey is WGJALHBYPPCDBO-UONLKORASA-N. The full InChI is InChI=1S/C31H38Cl2N2O3S/c1-3-15-30(4-2)19-26(23-7-5-8-25(33)18-23)28(22-11-13-24(32)14-12-22)35(29(30)36)27(21-9-10-21)20-31(16-6-17-31)39(34,37)38/h3,5,7-8,11-14,18,21,26-28H,1,4,6,9-10,15-17,19-20H2,2H3,(H2,34,37,38)/t26-,27+,28-,30+/m1/s1.

What are the key properties of 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide?

1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide has a molecular weight of 589.63 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 140573134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).