3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

C21H22ClN3O4S2 — CID 18580623

About 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 18580623) has the molecular formula C21H22ClN3O4S2 and a molecular weight of 480.01 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 18580623
• Molecular Formula: C21H22ClN3O4S2
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.07
• IUPAC Name: 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
• SMILES: COc1ccc(Cl)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12
• InChI: InChI=1S/C21H22ClN3O4S2/c1-29-17-8-7-16(22)20-19(17)23-21(30-20)25-12-10-24(11-13-25)18(26)9-14-31(27,28)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3
• InChIKey: SRFBXGLJRUBVIW-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 79.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one (CID 18580623) is 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is COc1ccc(Cl)c2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccccc4)CC3)nc12.

What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

The InChIKey is SRFBXGLJRUBVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S2/c1-29-17-8-7-16(22)20-19(17)23-21(30-20)25-12-10-24(11-13-25)18(26)9-14-31(27,28)15-5-3-2-4-6-15/h2-8H,9-14H2,1H3.

What are the key properties of 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one?

3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 480.01 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonyl)-1-[4-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18580623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).