7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C22H25N3O6S — CID 53064715

IUPAC7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-8-10-25(11-9-24)32(28,29)20-13-19-18(12-15(20)2)23-21(26)14-31-19/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,26)
InChIKeyOCCQCZAWNKKASA-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.87
Rot. Bonds5

About 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064715) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID53064715
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-8-10-25(11-9-24)32(28,29)20-13-19-18(12-15(20)2)23-21(26)14-31-19/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,26)
InChIKeyOCCQCZAWNKKASA-UHFFFAOYSA-N
XLogP1.87
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
7-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064702
7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
6-chloro-7-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064765
6-chloro-7-[4-(2,3-dihydro-1-benzofuran-5-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 30838373
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
6-chloro-7-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064746
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 53064715) is 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OCCQCZAWNKKASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-8-10-25(11-9-24)32(28,29)20-13-19-18(12-15(20)2)23-21(26)14-31-19/h4-7,12-13H,3,8-11,14H2,1-2H3,(H,23,26).
What are the key properties of 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.52 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).