2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C29H32N4O3S3 — CID 84582782

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 84582782) has the molecular formula C29H32N4O3S3 and a molecular weight of 580.80 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• PubChem CID: 84582782
• Molecular Formula: C29H32N4O3S3
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• SMILES: Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3N=C4/C(=C\c5cccs5)CCCC4C3c3cccs3)CC2)cc1
• InChI: InChI=1S/C29H32N4O3S3/c1-21-9-11-24(12-10-21)39(35,36)32-15-13-31(14-16-32)20-27(34)33-29(26-8-4-18-38-26)25-7-2-5-22(28(25)30-33)19-23-6-3-17-37-23/h3-4,6,8-12,17-19,25,29H,2,5,7,13-16,20H2,1H3/b22-19-
• InChIKey: JUPJWEWJNQUARC-QOCHGBHMSA-N
• XLogP: 5.25
• TPSA: 73.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 84582782) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3N=C4/C(=C\c5cccs5)CCCC4C3c3cccs3)CC2)cc1.

What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

The InChIKey is JUPJWEWJNQUARC-QOCHGBHMSA-N. The full InChI is InChI=1S/C29H32N4O3S3/c1-21-9-11-24(12-10-21)39(35,36)32-15-13-31(14-16-32)20-27(34)33-29(26-8-4-18-38-26)25-7-2-5-22(28(25)30-33)19-23-6-3-17-37-23/h3-4,6,8-12,17-19,25,29H,2,5,7,13-16,20H2,1H3/b22-19-.

What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?

2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 580.80 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 84582782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).