6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

C15H19N3O5S — CID 110817332

IUPAC6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C15H19N3O5S/c1-2-3-14(19)17-6-8-18(9-7-17)24(21,22)11-4-5-12-13(10-11)23-15(20)16-12/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)
InChIKeyJTLNZJZEWUKKND-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.75
Rot. Bonds4

About 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one

6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110817332) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID110817332
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCCCC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C15H19N3O5S/c1-2-3-14(19)17-6-8-18(9-7-17)24(21,22)11-4-5-12-13(10-11)23-15(20)16-12/h4-5,10H,2-3,6-9H2,1H3,(H,16,20)
InChIKeyJTLNZJZEWUKKND-UHFFFAOYSA-N
XLogP0.75
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-butanoylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400115
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
6-[4-[(3-methylphenyl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110398823
6-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 46971295
1-[4-(1,3-benzoxazol-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796800
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
6-[4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]piperazin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
CID 110658870
6-(4-butylsulfonylpiperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 110400173
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
5-[4-(3-aminopropanoyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 119274754
N-[3-(4-cyclohexylpiperazin-1-yl)-3-oxopropyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 46341317
6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 171680322

Frequently Asked Questions

What is the IUPAC name of 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one (CID 110817332) is 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is CCCC(=O)N1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is JTLNZJZEWUKKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-2-3-14(19)17-6-8-18(9-7-17)24(21,22)11-4-5-12-13(10-11)23-15(20)16-12/h4-5,10H,2-3,6-9H2,1H3,(H,16,20).
What are the key properties of 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one?
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 353.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110817332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).