2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide

C28H29Cl2N5O5S — CID 139932184

About 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide

2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide (PubChem CID 139932184) has the molecular formula C28H29Cl2N5O5S and a molecular weight of 618.54 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide
• PubChem CID: 139932184
• Molecular Formula: C28H29Cl2N5O5S
• Molecular Weight: 618.54 g/mol
• Exact Mass: 617.13
• IUPAC Name: 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)C[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl
• InChI: InChI=1S/C28H29Cl2N5O5S/c1-17-11-23(34-10-9-32-16-34)20-5-4-6-24(28(20)33-17)40-15-21-22(29)7-8-25(27(21)30)41(37,38)35-14-19(39-3)12-18(35)13-26(36)31-2/h4-11,16,18-19H,12-15H2,1-3H3,(H,31,36)/t18-,19-/m0/s1
• InChIKey: WMGRETPAFOBUDK-OALUTQOASA-N
• XLogP: 4.53
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide (CID 139932184) is 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide is CNC(=O)C[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl.

What is the InChIKey of 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide?

The InChIKey is WMGRETPAFOBUDK-OALUTQOASA-N. The full InChI is InChI=1S/C28H29Cl2N5O5S/c1-17-11-23(34-10-9-32-16-34)20-5-4-6-24(28(20)33-17)40-15-21-22(29)7-8-25(27(21)30)41(37,38)35-14-19(39-3)12-18(35)13-26(36)31-2/h4-11,16,18-19H,12-15H2,1-3H3,(H,31,36)/t18-,19-/m0/s1.

What are the key properties of 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide?

2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide has a molecular weight of 618.54 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonyl-4-methoxypyrrolidin-2-yl]-N-methylacetamide is sourced from PubChem (CID 139932184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).