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

C19H22Cl2N4O5S2 — CID 11706300

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

butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 11706300) has the molecular formula C19H22Cl2N4O5S2 and a molecular weight of 521.45 g/mol. Its IUPAC name is butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 11706300
• Molecular Formula: C19H22Cl2N4O5S2
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.04
• IUPAC Name: butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CCCCOC(=O)c1cnc(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1
• InChI: InChI=1S/C19H22Cl2N4O5S2/c1-2-3-10-30-18(26)13-11-14(20)17(22-12-13)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(21)31-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,23,27)
• InChIKey: MXUMUFQZUKAXKE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 11706300) is butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate.

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

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

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

The InChIKey is MXUMUFQZUKAXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O5S2/c1-2-3-10-30-18(26)13-11-14(20)17(22-12-13)24-6-8-25(9-7-24)19(27)23-32(28,29)16-5-4-15(21)31-16/h4-5,11-12H,2-3,6-10H2,1H3,(H,23,27).

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

butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 521.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 11706300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).