(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone

C24H29Cl2N3O4S — CID 92769509

About (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone

(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone (PubChem CID 92769509) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
• PubChem CID: 92769509
• Molecular Formula: C24H29Cl2N3O4S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.13
• IUPAC Name: (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
• SMILES: COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C24H29Cl2N3O4S/c1-17-4-3-9-29(16-17)34(31,32)19-6-8-23(33-2)22(15-19)27-10-12-28(13-11-27)24(30)18-5-7-20(25)21(26)14-18/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3/t17-/m1/s1
• InChIKey: ZKQGQQXEHSQYCV-QGZVFWFLSA-N
• XLogP: 4.39
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone (CID 92769509) is (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone is COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

The InChIKey is ZKQGQQXEHSQYCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-17-4-3-9-29(16-17)34(31,32)19-6-8-23(33-2)22(15-19)27-10-12-28(13-11-27)24(30)18-5-7-20(25)21(26)14-18/h5-8,14-15,17H,3-4,9-13,16H2,1-2H3/t17-/m1/s1.

What are the key properties of (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone?

(3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone has a molecular weight of 526.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 92769509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).