(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate

C24H27Cl2N3O8S2 — CID 10054620

About (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 10054620) has the molecular formula C24H27Cl2N3O8S2 and a molecular weight of 620.53 g/mol. Its IUPAC name is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

• Compound Name: (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
• PubChem CID: 10054620
• Molecular Formula: C24H27Cl2N3O8S2
• Molecular Weight: 620.53 g/mol
• Exact Mass: 619.06
• IUPAC Name: (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate
• SMILES: COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)C2=O
• InChI: InChI=1S/C24H27Cl2N3O8S2/c1-14(2)16-11-15(36-4)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)5-6-18(22(21)26)38(32,33)28-9-7-27(3)8-10-28/h5-6,11-12,14H,7-10,13H2,1-4H3
• InChIKey: RFSKUVFQDFUOII-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 130.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?

The IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 10054620) is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate.

What is the SMILES notation for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?

The canonical SMILES for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(S(=O)(=O)N3CCN(C)CC3)c1Cl)C2=O.

What is the InChIKey of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?

The InChIKey is RFSKUVFQDFUOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O8S2/c1-14(2)16-11-15(36-4)12-19-20(16)23(30)29(39(19,34)35)13-37-24(31)21-17(25)5-6-18(22(21)26)38(32,33)28-9-7-27(3)8-10-28/h5-6,11-12,14H,7-10,13H2,1-4H3.

What are the key properties of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate?

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 620.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 10054620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).