3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

C27H28ClN5O4S2 — CID 121041880

About 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide

3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (PubChem CID 121041880) has the molecular formula C27H28ClN5O4S2 and a molecular weight of 586.14 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• PubChem CID: 121041880
• Molecular Formula: C27H28ClN5O4S2
• Molecular Weight: 586.14 g/mol
• Exact Mass: 585.13
• IUPAC Name: 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
• SMILES: COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccccc5)c4)CC3)nc12
• InChI: InChI=1S/C27H28ClN5O4S2/c1-37-25-22(28)10-11-23-24(25)30-27(38-23)33-16-14-32(15-17-33)13-12-29-26(34)19-6-5-7-20(18-19)31-39(35,36)21-8-3-2-4-9-21/h2-11,18,31H,12-17H2,1H3,(H,29,34)
• InChIKey: LFJWFVQAFLUKMY-UHFFFAOYSA-N
• XLogP: 4.31
• 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	586.14
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide (CID 121041880) is 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4cccc(NS(=O)(=O)c5ccccc5)c4)CC3)nc12.

What is the InChIKey of 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

The InChIKey is LFJWFVQAFLUKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S2/c1-37-25-22(28)10-11-23-24(25)30-27(38-23)33-16-14-32(15-17-33)13-12-29-26(34)19-6-5-7-20(18-19)31-39(35,36)21-8-3-2-4-9-21/h2-11,18,31H,12-17H2,1H3,(H,29,34).

What are the key properties of 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide?

3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide has a molecular weight of 586.14 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 121041880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).