3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

C20H24Cl2N4O5S2 — CID 11504760

About 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate

3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11504760) has the molecular formula C20H24Cl2N4O5S2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 11504760
• Molecular Formula: C20H24Cl2N4O5S2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.06
• IUPAC Name: 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
• InChI: InChI=1S/C20H24Cl2N4O5S2/c1-13(2)5-10-31-19(27)14-11-15(21)18(23-12-14)25-6-8-26(9-7-25)20(28)24-33(29,30)17-4-3-16(22)32-17/h3-4,11-13H,5-10H2,1-2H3,(H,24,28)
• InChIKey: MMCYXMUZXDBPKB-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11504760) is 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)CCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1.

What is the InChIKey of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is MMCYXMUZXDBPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O5S2/c1-13(2)5-10-31-19(27)14-11-15(21)18(23-12-14)25-6-8-26(9-7-25)20(28)24-33(29,30)17-4-3-16(22)32-17/h3-4,11-13H,5-10H2,1-2H3,(H,24,28).

What are the key properties of 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate?

3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 535.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11504760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).