(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C20H22N4O5S — CID 95067603

About (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 95067603) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 95067603
• Molecular Formula: C20H22N4O5S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.13
• IUPAC Name: (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
• SMILES: CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccn4)CC3)cc2NC1=O
• InChI: InChI=1S/C20H22N4O5S/c1-2-17-19(25)22-16-13-14(6-7-18(16)29-17)30(27,28)24-11-9-23(10-12-24)20(26)15-5-3-4-8-21-15/h3-8,13,17H,2,9-12H2,1H3,(H,22,25)/t17-/m0/s1
• InChIKey: JGBTXKHNYDPQFF-KRWDZBQOSA-N
• XLogP: 1.34
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 95067603) is (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccccn4)CC3)cc2NC1=O.

What is the InChIKey of (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

The InChIKey is JGBTXKHNYDPQFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-2-17-19(25)22-16-13-14(6-7-18(16)29-17)30(27,28)24-11-9-23(10-12-24)20(26)15-5-3-4-8-21-15/h3-8,13,17H,2,9-12H2,1H3,(H,22,25)/t17-/m0/s1.

What are the key properties of (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?

(2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 430.49 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-ethyl-6-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95067603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).