6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

C22H25N3O4S2 — CID 20911799

IUPAC6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C22H25N3O4S2/c1-16(31(28,29)18-7-8-20-19(14-18)23-21(26)15-30-20)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3,(H,23,26)
InChIKeyDFUXGDAEBKYIJJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.63
Rot. Bonds5

About 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one

6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (PubChem CID 20911799) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
PubChem CID20911799
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one
SMILESCC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C22H25N3O4S2/c1-16(31(28,29)18-7-8-20-19(14-18)23-21(26)15-30-20)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3,(H,23,26)
InChIKeyDFUXGDAEBKYIJJ-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one (CID 20911799) is 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is CC(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
The InChIKey is DFUXGDAEBKYIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-16(31(28,29)18-7-8-20-19(14-18)23-21(26)15-30-20)13-22(27)25-11-9-24(10-12-25)17-5-3-2-4-6-17/h2-8,14,16H,9-13,15H2,1H3,(H,23,26).
What are the key properties of 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one?
6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one has a molecular weight of 459.59 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-4-(4-phenylpiperazin-1-yl)butan-2-yl]sulfonyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 20911799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).