2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide

C20H21ClN4O4S2 — CID 108765199

About 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide

2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide (PubChem CID 108765199) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 108765199
• Molecular Formula: C20H21ClN4O4S2
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.07
• IUPAC Name: 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
• SMILES: CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)COc4ccc(Cl)cc4)sc3c2)CC1
• InChI: InChI=1S/C20H21ClN4O4S2/c1-24-8-10-25(11-9-24)31(27,28)16-6-7-17-18(12-16)30-20(22-17)23-19(26)13-29-15-4-2-14(21)3-5-15/h2-7,12H,8-11,13H2,1H3,(H,22,23,26)
• InChIKey: QEZNABSZALEYOJ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide (CID 108765199) is 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide is CN1CCN(S(=O)(=O)c2ccc3nc(NC(=O)COc4ccc(Cl)cc4)sc3c2)CC1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is QEZNABSZALEYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-24-8-10-25(11-9-24)31(27,28)16-6-7-17-18(12-16)30-20(22-17)23-19(26)13-29-15-4-2-14(21)3-5-15/h2-7,12H,8-11,13H2,1H3,(H,22,23,26).

What are the key properties of 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?

2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 481.00 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 108765199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).