3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide

C27H27ClN6O4S — CID 57448633

About 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide

3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide (PubChem CID 57448633) has the molecular formula C27H27ClN6O4S and a molecular weight of 567.07 g/mol. Its IUPAC name is 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
• PubChem CID: 57448633
• Molecular Formula: C27H27ClN6O4S
• Molecular Weight: 567.07 g/mol
• Exact Mass: 566.15
• IUPAC Name: 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide
• SMILES: COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)N3CCCC(N)C3)c2)c1
• InChI: InChI=1S/C27H27ClN6O4S/c1-38-19-11-12-21(28)24(15-19)32-25-26(31-23-10-3-2-9-22(23)30-25)33-39(36,37)20-8-4-6-17(14-20)27(35)34-13-5-7-18(29)16-34/h2-4,6,8-12,14-15,18H,5,7,13,16,29H2,1H3,(H,30,32)(H,31,33)
• InChIKey: TZCHPQSRXOJZTD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 139.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.07
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide?

The IUPAC name of 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide (CID 57448633) is 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide.

What is the SMILES notation for 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide?

The canonical SMILES for 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)N3CCCC(N)C3)c2)c1.

What is the InChIKey of 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide?

The InChIKey is TZCHPQSRXOJZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O4S/c1-38-19-11-12-21(28)24(15-19)32-25-26(31-23-10-3-2-9-22(23)30-25)33-39(36,37)20-8-4-6-17(14-20)27(35)34-13-5-7-18(29)16-34/h2-4,6,8-12,14-15,18H,5,7,13,16,29H2,1H3,(H,30,32)(H,31,33).

What are the key properties of 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide?

3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 567.07 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-aminopiperidine-1-carbonyl)-N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 57448633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).