N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide

C23H21Cl2N3O4S — CID 69123305

About N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide

N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide (PubChem CID 69123305) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
• PubChem CID: 69123305
• Molecular Formula: C23H21Cl2N3O4S
• Molecular Weight: 506.41 g/mol
• Exact Mass: 505.06
• IUPAC Name: N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide
• SMILES: COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@]12Cc1ccc(C#N)cc1
• InChI: InChI=1S/C23H21Cl2N3O4S/c1-32-21-20(16-7-17(24)9-18(25)8-16)22(29)28-13-19(27-33(2,30)31)11-23(21,28)10-14-3-5-15(12-26)6-4-14/h3-9,19,27H,10-11,13H2,1-2H3/t19-,23+/m0/s1
• InChIKey: LNAPGKNOCPPSFH-WMZHIEFXSA-N
• XLogP: 3.37
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.41
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?

The IUPAC name of N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide (CID 69123305) is N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide.

What is the SMILES notation for N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?

The canonical SMILES for N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide is COC1=C(c2cc(Cl)cc(Cl)c2)C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@]12Cc1ccc(C#N)cc1.

What is the InChIKey of N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?

The InChIKey is LNAPGKNOCPPSFH-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-32-21-20(16-7-17(24)9-18(25)8-16)22(29)28-13-19(27-33(2,30)31)11-23(21,28)10-14-3-5-15(12-26)6-4-14/h3-9,19,27H,10-11,13H2,1-2H3/t19-,23+/m0/s1.

What are the key properties of N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide?

N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide has a molecular weight of 506.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,8R)-8-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-7-methoxy-5-oxo-2,3-dihydro-1H-pyrrolizin-2-yl]methanesulfonamide is sourced from PubChem (CID 69123305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).