N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide

C29H36Cl2N2O3S — CID 67999420

About N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide

N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide (PubChem CID 67999420) has the molecular formula C29H36Cl2N2O3S and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide
• PubChem CID: 67999420
• Molecular Formula: C29H36Cl2N2O3S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 562.18
• IUPAC Name: N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CN(CC)S(C)(=O)=O)C2CC2)C1=O
• InChI: InChI=1S/C29H36Cl2N2O3S/c1-5-16-29(3)18-25(22-8-7-9-24(31)17-22)27(21-12-14-23(30)15-13-21)33(28(29)34)26(20-10-11-20)19-32(6-2)37(4,35)36/h5,7-9,12-15,17,20,25-27H,1,6,10-11,16,18-19H2,2-4H3/t25-,26-,27-,29+/m1/s1
• InChIKey: JGOUVQAMKANBGH-GKWDUZDBSA-N
• XLogP: 6.69
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
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 N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide?

The IUPAC name of N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide (CID 67999420) is N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide.

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

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

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

The InChIKey is JGOUVQAMKANBGH-GKWDUZDBSA-N. The full InChI is InChI=1S/C29H36Cl2N2O3S/c1-5-16-29(3)18-25(22-8-7-9-24(31)17-22)27(21-12-14-23(30)15-13-21)33(28(29)34)26(20-10-11-20)19-32(6-2)37(4,35)36/h5,7-9,12-15,17,20,25-27H,1,6,10-11,16,18-19H2,2-4H3/t25-,26-,27-,29+/m1/s1.

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

N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide has a molecular weight of 563.59 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-ethylmethanesulfonamide is sourced from PubChem (CID 67999420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).