7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C21H25N3O4S — CID 22548357

IUPAC7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-14-4-5-15(2)18(10-14)23-6-8-24(9-7-23)29(26,27)20-12-19-17(11-16(20)3)22-21(25)13-28-19/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,25)
InChIKeyUCRPKOCFJXYWIH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.45
Rot. Bonds3

About 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22548357) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22548357
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1
InChIInChI=1S/C21H25N3O4S/c1-14-4-5-15(2)18(10-14)23-6-8-24(9-7-23)29(26,27)20-12-19-17(11-16(20)3)22-21(25)13-28-19/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,25)
InChIKeyUCRPKOCFJXYWIH-UHFFFAOYSA-N
XLogP2.45
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548354
N-(2,4-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288668
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
6-methyl-7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-4H-1,4-benzoxazin-3-one
CID 92683798
6-chloro-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548503
7-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064715
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288697
6-(2,3-dihydroindol-1-ylsulfonyl)-7-methyl-4H-1,4-benzoxazin-3-one
CID 5295628
N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288681

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 22548357) is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)c1.
What is the InChIKey of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UCRPKOCFJXYWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-14-4-5-15(2)18(10-14)23-6-8-24(9-7-23)29(26,27)20-12-19-17(11-16(20)3)22-21(25)13-28-19/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,25).
What are the key properties of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 415.52 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).