2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one

C20H18N4O6S2 — CID 166625825

IUPAC2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(C(=O)c4ccccc4)CC3)nc(=O)c2c1
InChIInChI=1S/C20H18N4O6S2/c1-32(29,30)14-11-15-17(16(12-14)24(27)28)31-20(21-18(15)25)23-9-7-22(8-10-23)19(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
InChIKeyVSIRGGFZYBRQJS-UHFFFAOYSA-N
MW474.52 g/mol
LogP1.93
Rot. Bonds4

About 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one

2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one (PubChem CID 166625825) has the molecular formula C20H18N4O6S2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
PubChem CID166625825
Molecular FormulaC20H18N4O6S2
Molecular Weight474.52 g/mol
Exact Mass474.07
IUPAC Name2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(C(=O)c4ccccc4)CC3)nc(=O)c2c1
InChIInChI=1S/C20H18N4O6S2/c1-32(29,30)14-11-15-17(16(12-14)24(27)28)31-20(21-18(15)25)23-9-7-22(8-10-23)19(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3
InChIKeyVSIRGGFZYBRQJS-UHFFFAOYSA-N
XLogP1.93
TPSA130.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-methylsulfonyl-8-nitro-2-(4-pentyl-1,4-diazepan-1-yl)-1,3-benzothiazin-4-one
CID 166635201
[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 25320393
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 72700154
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
CID 4604357
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
CID 72700337
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
(4-methylsulfanylphenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320514
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one (CID 166625825) is 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one is CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(C(=O)c4ccccc4)CC3)nc(=O)c2c1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one?
The InChIKey is VSIRGGFZYBRQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S2/c1-32(29,30)14-11-15-17(16(12-14)24(27)28)31-20(21-18(15)25)23-9-7-22(8-10-23)19(26)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one?
2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one has a molecular weight of 474.52 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-6-methylsulfonyl-8-nitro-1,3-benzothiazin-4-one is sourced from PubChem (CID 166625825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).