6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C22H20N4O6S — CID 166199779

IUPAC6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)cc2N1
InChIInChI=1S/C22H20N4O6S/c27-20-12-16(15-3-1-2-4-17(15)23-20)22(29)25-7-9-26(10-8-25)33(30,31)14-5-6-19-18(11-14)24-21(28)13-32-19/h1-6,11-12H,7-10,13H2,(H,23,27)(H,24,28)
InChIKeyHLBQNJGNFSFUAP-UHFFFAOYSA-N
MW468.49 g/mol
LogP1.01
Rot. Bonds3

About 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 166199779) has the molecular formula C22H20N4O6S and a molecular weight of 468.49 g/mol. Its IUPAC name is 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID166199779
Molecular FormulaC22H20N4O6S
Molecular Weight468.49 g/mol
Exact Mass468.11
IUPAC Name6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)cc2N1
InChIInChI=1S/C22H20N4O6S/c27-20-12-16(15-3-1-2-4-17(15)23-20)22(29)25-7-9-26(10-8-25)33(30,31)14-5-6-19-18(11-14)24-21(28)13-32-19/h1-6,11-12H,7-10,13H2,(H,23,27)(H,24,28)
InChIKeyHLBQNJGNFSFUAP-UHFFFAOYSA-N
XLogP1.01
TPSA128.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 166199779) is 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(S(=O)(=O)N3CCN(C(=O)c4cc(=O)[nH]c5ccccc45)CC3)cc2N1.
What is the InChIKey of 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HLBQNJGNFSFUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O6S/c27-20-12-16(15-3-1-2-4-17(15)23-20)22(29)25-7-9-26(10-8-25)33(30,31)14-5-6-19-18(11-14)24-21(28)13-32-19/h1-6,11-12H,7-10,13H2,(H,23,27)(H,24,28).
What are the key properties of 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 468.49 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-oxo-1H-quinoline-4-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166199779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).