6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

C22H25N3O6S — CID 53064989

IUPAC6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-10-12-25(13-11-24)32(28,29)18-8-9-20-19(14-18)23-21(26)15(2)31-20/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyPFYFTKGKCOARKB-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.95
Rot. Bonds5

About 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one

6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064989) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID53064989
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-10-12-25(13-11-24)32(28,29)18-8-9-20-19(14-18)23-21(26)15(2)31-20/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26)
InChIKeyPFYFTKGKCOARKB-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067487
(4-ethoxyphenyl)-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 9496560
(2S)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067623
(2R)-2-ethyl-6-[4-(4-fluorobenzoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067622
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
(4-ethoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2673957
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92871025
4-[4-[(6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]benzonitrile
CID 53064839
(2R)-2-ethyl-6-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067676
2-ethyl-6-[4-(thiophene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065023

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one (CID 53064989) is 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1.
What is the InChIKey of 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PFYFTKGKCOARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-3-30-17-6-4-16(5-7-17)22(27)24-10-12-25(13-11-24)32(28,29)18-8-9-20-19(14-18)23-21(26)15(2)31-20/h4-9,14-15H,3,10-13H2,1-2H3,(H,23,26).
What are the key properties of 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one?
6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 459.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).