N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide

C27H28ClN5O4S — CID 58274387

About N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide

N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide (PubChem CID 58274387) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
• PubChem CID: 58274387
• Molecular Formula: C27H28ClN5O4S
• Molecular Weight: 554.07 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
• SMILES: CNC(C)(C)C(=O)Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)ccc2Cl)c1
• InChI: InChI=1S/C27H28ClN5O4S/c1-27(2,29-3)24(34)15-17-8-7-9-19(14-17)38(35,36)33-26-25(30-21-10-5-6-11-22(21)31-26)32-23-16-18(37-4)12-13-20(23)28/h5-14,16,29H,15H2,1-4H3,(H,30,32)(H,31,33)
• InChIKey: LECOLWVTDUBRMG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.07
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide?

The IUPAC name of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide (CID 58274387) is N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide.

What is the SMILES notation for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide?

The canonical SMILES for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide is CNC(C)(C)C(=O)Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)ccc2Cl)c1.

What is the InChIKey of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide?

The InChIKey is LECOLWVTDUBRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c1-27(2,29-3)24(34)15-17-8-7-9-19(14-17)38(35,36)33-26-25(30-21-10-5-6-11-22(21)31-26)32-23-16-18(37-4)12-13-20(23)28/h5-14,16,29H,15H2,1-4H3,(H,30,32)(H,31,33).

What are the key properties of N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide?

N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide has a molecular weight of 554.07 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide is sourced from PubChem (CID 58274387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).