1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide

C22H25BrN2O5S — CID 133250652

About 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide

1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 133250652) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 133250652
• Molecular Formula: C22H25BrN2O5S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.07
• IUPAC Name: 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
• SMILES: O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1
• InChI: InChI=1S/C22H25BrN2O5S/c23-18-7-5-16(6-8-18)15-31(27,28)25-11-9-17(10-12-25)22(26)24-13-19-14-29-20-3-1-2-4-21(20)30-19/h1-8,17,19H,9-15H2,(H,24,26)
• InChIKey: VJSPXOMGGRYZIB-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide (CID 133250652) is 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide is O=C(NCC1COc2ccccc2O1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1.

What is the InChIKey of 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?

The InChIKey is VJSPXOMGGRYZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c23-18-7-5-16(6-8-18)15-31(27,28)25-11-9-17(10-12-25)22(26)24-13-19-14-29-20-3-1-2-4-21(20)30-19/h1-8,17,19H,9-15H2,(H,24,26).

What are the key properties of 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide?

1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 509.42 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 133250652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).