2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone

C27H32Cl2N2O7S — CID 110080708

About 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone

2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 110080708) has the molecular formula C27H32Cl2N2O7S and a molecular weight of 599.53 g/mol. Its IUPAC name is 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
• PubChem CID: 110080708
• Molecular Formula: C27H32Cl2N2O7S
• Molecular Weight: 599.53 g/mol
• Exact Mass: 598.13
• IUPAC Name: 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
• SMILES: Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)CC2)ccc1Cl
• InChI: InChI=1S/C27H32Cl2N2O7S/c1-19-14-20(2-3-21(19)28)38-18-27(17-26(32)30-8-10-35-11-9-30)4-6-31(7-5-27)39(33,34)25-16-24-23(15-22(25)29)36-12-13-37-24/h2-3,14-16H,4-13,17-18H2,1H3
• InChIKey: FIPFNKSJDVTEOP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone (CID 110080708) is 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone is Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(S(=O)(=O)c3cc4c(cc3Cl)OCCO4)CC2)ccc1Cl.

What is the InChIKey of 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone?

The InChIKey is FIPFNKSJDVTEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O7S/c1-19-14-20(2-3-21(19)28)38-18-27(17-26(32)30-8-10-35-11-9-30)4-6-31(7-5-27)39(33,34)25-16-24-23(15-22(25)29)36-12-13-37-24/h2-3,14-16H,4-13,17-18H2,1H3.

What are the key properties of 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone?

2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 599.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]-4-[(4-chloro-3-methylphenoxy)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 110080708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).