4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide

C29H39N3O5S — CID 144846779

About 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide

4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 144846779) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 144846779
• Molecular Formula: C29H39N3O5S
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.26
• IUPAC Name: 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide
• SMILES: CCCCC1CCOC1C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)NC(C)C)cc3)cc21
• InChI: InChI=1S/C29H39N3O5S/c1-6-7-8-23-15-16-37-28(23)29(34)31-18-20(4)32(21(5)33)26-14-11-24(17-27(26)31)22-9-12-25(13-10-22)38(35,36)30-19(2)3/h9-14,17,19-20,23,28,30H,6-8,15-16,18H2,1-5H3/t20-,23?,28?/m0/s1
• InChIKey: OUSXMLWSTUQIMY-PEUDDVFTSA-N
• XLogP: 4.72
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide (CID 144846779) is 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide is CCCCC1CCOC1C(=O)N1C[C@H](C)N(C(C)=O)c2ccc(-c3ccc(S(=O)(=O)NC(C)C)cc3)cc21.

What is the InChIKey of 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is OUSXMLWSTUQIMY-PEUDDVFTSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-6-7-8-23-15-16-37-28(23)29(34)31-18-20(4)32(21(5)33)26-14-11-24(17-27(26)31)22-9-12-25(13-10-22)38(35,36)30-19(2)3/h9-14,17,19-20,23,28,30H,6-8,15-16,18H2,1-5H3/t20-,23?,28?/m0/s1.

What are the key properties of 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide?

4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 541.71 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-acetyl-4-(3-butyloxolane-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 144846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).