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

C30H36Cl2N2O3S — CID 140573103

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

1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide (PubChem CID 140573103) has the molecular formula C30H36Cl2N2O3S and a molecular weight of 575.60 g/mol. Its IUPAC name is 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide
• PubChem CID: 140573103
• Molecular Formula: C30H36Cl2N2O3S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 574.18
• IUPAC Name: 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide
• SMILES: C=CC[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CC2(S(=O)(=O)NC)CC2)C2CC2)C1=O
• InChI: InChI=1S/C30H36Cl2N2O3S/c1-4-14-29(2)18-25(22-6-5-7-24(32)17-22)27(21-10-12-23(31)13-11-21)34(28(29)35)26(20-8-9-20)19-30(15-16-30)38(36,37)33-3/h4-7,10-13,17,20,25-27,33H,1,8-9,14-16,18-19H2,2-3H3/t25-,26-,27-,29+/m1/s1
• InChIKey: FZMQZTDELWLLMQ-GKWDUZDBSA-N
• XLogP: 6.88
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	6.88
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-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide?

The IUPAC name of 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide (CID 140573103) is 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide.

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

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

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

The InChIKey is FZMQZTDELWLLMQ-GKWDUZDBSA-N. The full InChI is InChI=1S/C30H36Cl2N2O3S/c1-4-14-29(2)18-25(22-6-5-7-24(32)17-22)27(21-10-12-23(31)13-11-21)34(28(29)35)26(20-8-9-20)19-30(15-16-30)38(36,37)33-3/h4-7,10-13,17,20,25-27,33H,1,8-9,14-16,18-19H2,2-3H3/t25-,26-,27-,29+/m1/s1.

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

1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide has a molecular weight of 575.60 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]-2-cyclopropylethyl]-N-methylcyclopropane-1-sulfonamide is sourced from PubChem (CID 140573103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).