6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

C14H19N3O4S — CID 22548280

IUPAC6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C14H19N3O4S/c1-2-16-5-7-17(8-6-16)22(19,20)11-3-4-13-12(9-11)15-14(18)10-21-13/h3-4,9H,2,5-8,10H2,1H3,(H,15,18)
InChIKeyQHSFSRVIDGNGIE-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.34
Rot. Bonds3

About 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one

6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 22548280) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID22548280
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Name6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C14H19N3O4S/c1-2-16-5-7-17(8-6-16)22(19,20)11-3-4-13-12(9-11)15-14(18)10-21-13/h3-4,9H,2,5-8,10H2,1H3,(H,15,18)
InChIKeyQHSFSRVIDGNGIE-UHFFFAOYSA-N
XLogP0.34
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
N,N-diethyl-2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-1,4-diazepan-1-yl]acetamide
CID 34103593
6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 55520060
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
7-(4-butan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 126460332
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
6-(4-benzylpiperidin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 110345025
6-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 36562634
N-benzyl-N-ethyl-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53006309
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53064933
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one (CID 22548280) is 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is CCN1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QHSFSRVIDGNGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-2-16-5-7-17(8-6-16)22(19,20)11-3-4-13-12(9-11)15-14(18)10-21-13/h3-4,9H,2,5-8,10H2,1H3,(H,15,18).
What are the key properties of 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one?
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 325.39 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).