(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C21H26Cl2N6O4S — CID 138466367

About (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 138466367) has the molecular formula C21H26Cl2N6O4S and a molecular weight of 529.45 g/mol. Its IUPAC name is (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 138466367
• Molecular Formula: C21H26Cl2N6O4S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.11
• IUPAC Name: (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: N#CC1CN(S(=O)(=O)N2CCN[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)c(Cl)c3)C2)C1
• InChI: InChI=1S/C21H26Cl2N6O4S/c22-16-4-3-14(8-17(16)23)10-26-20(30)19-2-1-6-29(19)21(31)18-13-27(7-5-25-18)34(32,33)28-11-15(9-24)12-28/h3-4,8,15,18-19,25H,1-2,5-7,10-13H2,(H,26,30)/t18-,19+/m0/s1
• InChIKey: ALWHYVXGTVETIP-RBUKOAKNSA-N
• XLogP: 0.57
• TPSA: 125.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 138466367) is (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is N#CC1CN(S(=O)(=O)N2CCN[C@H](C(=O)N3CCC[C@@H]3C(=O)NCc3ccc(Cl)c(Cl)c3)C2)C1.

What is the InChIKey of (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is ALWHYVXGTVETIP-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26Cl2N6O4S/c22-16-4-3-14(8-17(16)23)10-26-20(30)19-2-1-6-29(19)21(31)18-13-27(7-5-25-18)34(32,33)28-11-15(9-24)12-28/h3-4,8,15,18-19,25H,1-2,5-7,10-13H2,(H,26,30)/t18-,19+/m0/s1.

What are the key properties of (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 529.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-4-(3-cyanoazetidin-1-yl)sulfonylpiperazine-2-carbonyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).