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

C34H35Cl2N3O3S — CID 67999473

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

N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide (PubChem CID 67999473) has the molecular formula C34H35Cl2N3O3S and a molecular weight of 636.65 g/mol. Its IUPAC name is N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide
• PubChem CID: 67999473
• Molecular Formula: C34H35Cl2N3O3S
• Molecular Weight: 636.65 g/mol
• Exact Mass: 635.18
• IUPAC Name: N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CN(c2ccccc2C#N)S(C)(=O)=O)C2CC2)C1=O
• InChI: InChI=1S/C34H35Cl2N3O3S/c1-4-18-34(2)20-29(25-9-7-10-28(36)19-25)32(24-14-16-27(35)17-15-24)39(33(34)40)31(23-12-13-23)22-38(43(3,41)42)30-11-6-5-8-26(30)21-37/h4-11,14-17,19,23,29,31-32H,1,12-13,18,20,22H2,2-3H3/t29-,31+,32-,34+/m1/s1
• InChIKey: MDSFWMYYYJKPKR-HBBIUGOWSA-N
• XLogP: 7.75
• TPSA: 81.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.65
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide (CID 67999473) is N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide.

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

The canonical SMILES for N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide is C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H](CN(c2ccccc2C#N)S(C)(=O)=O)C2CC2)C1=O.

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

The InChIKey is MDSFWMYYYJKPKR-HBBIUGOWSA-N. The full InChI is InChI=1S/C34H35Cl2N3O3S/c1-4-18-34(2)20-29(25-9-7-10-28(36)19-25)32(24-14-16-27(35)17-15-24)39(33(34)40)31(23-12-13-23)22-38(43(3,41)42)30-11-6-5-8-26(30)21-37/h4-11,14-17,19,23,29,31-32H,1,12-13,18,20,22H2,2-3H3/t29-,31+,32-,34+/m1/s1.

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

N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide has a molecular weight of 636.65 g/mol, XLogP of 7.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-(2-cyanophenyl)methanesulfonamide is sourced from PubChem (CID 67999473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).