3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C21H26N4O5S3 — CID 100726721

About 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100726721) has the molecular formula C21H26N4O5S3 and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100726721
• Molecular Formula: C21H26N4O5S3
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.11
• IUPAC Name: 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)ccc21
• InChI: InChI=1S/C21H26N4O5S3/c1-4-25-18-8-7-17(14-19(18)31-21(25)26)32(27,28)22-16-6-5-15(2)20(13-16)33(29,30)24-11-9-23(3)10-12-24/h5-8,13-14,22H,4,9-12H2,1-3H3
• InChIKey: SXJOEEFUZGIXCA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 108.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100726721) is 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)ccc21.

What is the InChIKey of 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is SXJOEEFUZGIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S3/c1-4-25-18-8-7-17(14-19(18)31-21(25)26)32(27,28)22-16-6-5-15(2)20(13-16)33(29,30)24-11-9-23(3)10-12-24/h5-8,13-14,22H,4,9-12H2,1-3H3.

What are the key properties of 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 510.66 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100726721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).