7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C16H23N3O4S — CID 126460332

IUPAC7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-14-15(10-13)23-11-16(20)17-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyCAOUYGBPRGWYLD-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.12
Rot. Bonds4

About 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 126460332) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID126460332
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1
InChIInChI=1S/C16H23N3O4S/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-14-15(10-13)23-11-16(20)17-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20)
InChIKeyCAOUYGBPRGWYLD-UHFFFAOYSA-N
XLogP1.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzothiazin-3-one
CID 22550072
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
N-butyl-N-methyl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458797
7-(2-ethylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126458848
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
1-(4-bromo-3-methylphenyl)sulfonyl-4-butan-2-ylpiperazine
CID 62777859
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
N-morpholin-4-yl-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 3651923
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
N-(4-chlorophenyl)-1-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 126458868

Frequently Asked Questions

What is the IUPAC name of 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 126460332) is 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is CCC(C)N1CCN(S(=O)(=O)c2ccc3c(c2)OCC(=O)N3)CC1.
What is the InChIKey of 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is CAOUYGBPRGWYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-3-12(2)18-6-8-19(9-7-18)24(21,22)13-4-5-14-15(10-13)23-11-16(20)17-14/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,20).
What are the key properties of 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 353.44 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126460332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).