6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one

C16H21N3O5S — CID 110817095

IUPAC6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)C(C)O3)CC1
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)17(3)14-10-13(4-5-15(14)24-11)25(22,23)19-8-6-18(7-9-19)12(2)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGDDQYRNWKVIVKJ-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.28
Rot. Bonds2

About 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one

6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one (PubChem CID 110817095) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one
PubChem CID110817095
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)C(C)O3)CC1
InChIInChI=1S/C16H21N3O5S/c1-11-16(21)17(3)14-10-13(4-5-15(14)24-11)25(22,23)19-8-6-18(7-9-19)12(2)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGDDQYRNWKVIVKJ-UHFFFAOYSA-N
XLogP0.28
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-(4-acetylpiperazin-1-yl)sulfonyl-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110817097
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
6-[2-(4-butanoylpiperazin-1-yl)-2-oxoethyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110800158
5-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]-1,3-dimethylbenzimidazol-2-one
CID 49454545
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694
(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
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one
CID 82472319
1-[4-(4-iodophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16645259
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one (CID 110817095) is 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one is CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)C(C)O3)CC1.
What is the InChIKey of 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is GDDQYRNWKVIVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-11-16(21)17(3)14-10-13(4-5-15(14)24-11)25(22,23)19-8-6-18(7-9-19)12(2)20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one?
6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 367.43 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylpiperazin-1-yl)sulfonyl-2,4-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 110817095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).