4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

C26H29ClN4O4S — CID 10940382

About 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one (PubChem CID 10940382) has the molecular formula C26H29ClN4O4S and a molecular weight of 529.06 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
• PubChem CID: 10940382
• Molecular Formula: C26H29ClN4O4S
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
• SMILES: O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(CO)N1CC1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-14-25(4-2-20(21)13-22)36(34,35)30-16-24(18-32)31(26(33)17-30)15-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,13-14,19,24,32H,7-8,11-12,15-18H2
• InChIKey: UOQDPDIFUUFAEV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 94.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?

The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one (CID 10940382) is 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one.

What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?

The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC(CO)N1CC1CCN(c2ccncc2)CC1.

What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?

The InChIKey is UOQDPDIFUUFAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-14-25(4-2-20(21)13-22)36(34,35)30-16-24(18-32)31(26(33)17-30)15-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,13-14,19,24,32H,7-8,11-12,15-18H2.

What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?

4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one has a molecular weight of 529.06 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 10940382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).