2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C28H31N5O4S2 — CID 121041478

About 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121041478) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121041478
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4ccc(C)cc4s3)CC2)cc1
• InChI: InChI=1S/C28H31N5O4S2/c1-20-7-12-25-26(19-20)38-28(30-25)33-17-15-32(16-18-33)14-13-29-27(34)23-5-3-4-6-24(23)31-39(35,36)22-10-8-21(37-2)9-11-22/h3-12,19,31H,13-18H2,1-2H3,(H,29,34)
• InChIKey: WPOMRQDIDDCTOS-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121041478) is 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCN2CCN(c3nc4ccc(C)cc4s3)CC2)cc1.

What is the InChIKey of 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is WPOMRQDIDDCTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c1-20-7-12-25-26(19-20)38-28(30-25)33-17-15-32(16-18-33)14-13-29-27(34)23-5-3-4-6-24(23)31-39(35,36)22-10-8-21(37-2)9-11-22/h3-12,19,31H,13-18H2,1-2H3,(H,29,34).

What are the key properties of 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 565.72 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121041478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).