6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

C21H23N3O6S — CID 53064917

IUPAC6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H23N3O6S/c1-15(30-16-5-3-2-4-6-16)21(26)23-9-11-24(12-10-23)31(27,28)17-7-8-19-18(13-17)22-20(25)14-29-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)
InChIKeyHMRMSISJMLHQAQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.32
Rot. Bonds5

About 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one

6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 53064917) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID53064917
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1
InChIInChI=1S/C21H23N3O6S/c1-15(30-16-5-3-2-4-6-16)21(26)23-9-11-24(12-10-23)31(27,28)17-7-8-19-18(13-17)22-20(25)14-29-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,25)
InChIKeyHMRMSISJMLHQAQ-UHFFFAOYSA-N
XLogP1.32
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[4-[(2S)-2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067390
6-methyl-7-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064720
2-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]propanoic acid
CID 119958676
7-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 53064721
6-[4-[(2S)-2-phenoxypropanoyl]piperazin-1-yl]sulfonyl-3H-1,3-benzothiazol-2-one
CID 95086861
2-phenoxy-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 43003247
N-[4-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carbonyl]phenyl]acetamide
CID 53064933
6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064938
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(3-fluorophenoxy)propan-1-one
CID 167931457
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280
(2S)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 8924304

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 53064917) is 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is CC(Oc1ccccc1)C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1.
What is the InChIKey of 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is HMRMSISJMLHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-15(30-16-5-3-2-4-6-16)21(26)23-9-11-24(12-10-23)31(27,28)17-7-8-19-18(13-17)22-20(25)14-29-19/h2-8,13,15H,9-12,14H2,1H3,(H,22,25).
What are the key properties of 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 445.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-phenoxypropanoyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 53064917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).