7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one

C20H20ClN3O5S — CID 22548480

IUPAC7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-13(25)14-2-4-15(5-3-14)23-6-8-24(9-7-23)30(27,28)19-11-18-17(10-16(19)21)22-20(26)12-29-18/h2-5,10-11H,6-9,12H2,1H3,(H,22,26)
InChIKeyZYHAPYWEUYZXIJ-UHFFFAOYSA-N
MW449.92 g/mol
LogP2.38
Rot. Bonds4

About 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one

7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 22548480) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID22548480
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1
InChIInChI=1S/C20H20ClN3O5S/c1-13(25)14-2-4-15(5-3-14)23-6-8-24(9-7-23)30(27,28)19-11-18-17(10-16(19)21)22-20(26)12-29-18/h2-5,10-11H,6-9,12H2,1H3,(H,22,26)
InChIKeyZYHAPYWEUYZXIJ-UHFFFAOYSA-N
XLogP2.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one (CID 22548480) is 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one is CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1.
What is the InChIKey of 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is ZYHAPYWEUYZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c1-13(25)14-2-4-15(5-3-14)23-6-8-24(9-7-23)30(27,28)19-11-18-17(10-16(19)21)22-20(26)12-29-18/h2-5,10-11H,6-9,12H2,1H3,(H,22,26).
What are the key properties of 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one?
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 449.92 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22548480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).