2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C26H32BrClN4O4S2 — CID 11342704

About 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 11342704) has the molecular formula C26H32BrClN4O4S2 and a molecular weight of 644.06 g/mol. Its IUPAC name is 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 11342704
• Molecular Formula: C26H32BrClN4O4S2
• Molecular Weight: 644.06 g/mol
• Exact Mass: 642.07
• IUPAC Name: 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: O=C(CC1C(=O)NCCN1S(=O)(=O)c1sc(Cl)cc1Br)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
• InChI: InChI=1S/C26H32BrClN4O4S2/c27-20-14-23(28)37-26(20)38(35,36)32-12-9-29-25(34)22(32)15-24(33)30-21-6-4-5-18-13-17(7-8-19(18)21)16-31-10-2-1-3-11-31/h7-8,13-14,21-22H,1-6,9-12,15-16H2,(H,29,34)(H,30,33)/t21-,22?/m1/s1
• InChIKey: DUUIQYTYWBSZOX-ZMFCMNQTSA-N
• XLogP: 4.22
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.06
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 11342704) is 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(CC1C(=O)NCCN1S(=O)(=O)c1sc(Cl)cc1Br)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.

What is the InChIKey of 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is DUUIQYTYWBSZOX-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H32BrClN4O4S2/c27-20-14-23(28)37-26(20)38(35,36)32-12-9-29-25(34)22(32)15-24(33)30-21-6-4-5-18-13-17(7-8-19(18)21)16-31-10-2-1-3-11-31/h7-8,13-14,21-22H,1-6,9-12,15-16H2,(H,29,34)(H,30,33)/t21-,22?/m1/s1.

What are the key properties of 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 644.06 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-bromo-5-chlorothiophen-2-yl)sulfonyl-3-oxopiperazin-2-yl]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 11342704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).