(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

C21H23ClN2O5S — CID 92641787

About (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (PubChem CID 92641787) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
• PubChem CID: 92641787
• Molecular Formula: C21H23ClN2O5S
• Molecular Weight: 450.94 g/mol
• Exact Mass: 450.10
• IUPAC Name: (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1
• InChI: InChI=1S/C21H23ClN2O5S/c22-17-5-1-3-15(11-17)14-30(26,27)24-8-2-4-16(13-24)21(25)23-18-6-7-19-20(12-18)29-10-9-28-19/h1,3,5-7,11-12,16H,2,4,8-10,13-14H2,(H,23,25)/t16-/m1/s1
• InChIKey: XKIJOSGGFUQOBT-MRXNPFEDSA-N
• XLogP: 3.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.94
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide (CID 92641787) is (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1.

What is the InChIKey of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

The InChIKey is XKIJOSGGFUQOBT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c22-17-5-1-3-15(11-17)14-30(26,27)24-8-2-4-16(13-24)21(25)23-18-6-7-19-20(12-18)29-10-9-28-19/h1,3,5-7,11-12,16H,2,4,8-10,13-14H2,(H,23,25)/t16-/m1/s1.

What are the key properties of (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide?

(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide has a molecular weight of 450.94 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92641787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).