3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one

C26H27ClN4O4S — CID 139991602

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one (PubChem CID 139991602) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 139991602
• Molecular Formula: C26H27ClN4O4S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.14
• IUPAC Name: 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one
• SMILES: Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C(CO)C3)cccc2n1
• InChI: InChI=1S/C26H27ClN4O4S/c1-18-15-31-24(28-18)3-2-4-25(31)29-10-11-30(22(16-29)17-32)26(33)9-12-36(34,35)23-8-6-19-13-21(27)7-5-20(19)14-23/h2-8,13-15,22,32H,9-12,16-17H2,1H3
• InChIKey: GCAKHBDUXPHXJY-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one (CID 139991602) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one is Cc1cn2c(N3CCN(C(=O)CCS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C(CO)C3)cccc2n1.

What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one?

The InChIKey is GCAKHBDUXPHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-18-15-31-24(28-18)3-2-4-25(31)29-10-11-30(22(16-29)17-32)26(33)9-12-36(34,35)23-8-6-19-13-21(27)7-5-20(19)14-23/h2-8,13-15,22,32H,9-12,16-17H2,1H3.

What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one?

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one has a molecular weight of 527.05 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[2-(hydroxymethyl)-4-(2-methylimidazo[1,2-a]pyridin-5-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 139991602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).