2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C14H13F3N4O5S2 — CID 72700154

IUPAC2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C14H13F3N4O5S2/c1-28(25,26)20-4-2-19(3-5-20)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)27-13/h6-7H,2-5H2,1H3
InChIKeyTYJVCVOSHRFLPW-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.67
Rot. Bonds3

About 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 72700154) has the molecular formula C14H13F3N4O5S2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID72700154
Molecular FormulaC14H13F3N4O5S2
Molecular Weight438.41 g/mol
Exact Mass438.03
IUPAC Name2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C14H13F3N4O5S2/c1-28(25,26)20-4-2-19(3-5-20)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)27-13/h6-7H,2-5H2,1H3
InChIKeyTYJVCVOSHRFLPW-UHFFFAOYSA-N
XLogP1.67
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 169441351
2-[4-(2-methylpropylamino)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 164618618
2-(4-heptylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;hydrochloride
CID 122552403
2-(4-benzylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 42646187
2-(3-methoxyiminoazetidin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 146000917
2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one;dihydrochloride
CID 134262692
2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 122552418
2-[4-[(2E)-2-ethoxyiminopropyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 155512226
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
N-methyl-N-(4-methylphenyl)-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]propanamide
CID 57387882
8-nitro-2-[(1R)-3-oxo-2,10-diazatricyclo[6.3.1.02,7]dodeca-4,6-dien-10-yl]-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 163934929
6,8-dinitro-2-piperidin-1-yl-1,3-benzothiazin-4-one
CID 72700337

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 72700154) is 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is TYJVCVOSHRFLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O5S2/c1-28(25,26)20-4-2-19(3-5-20)13-18-12(22)9-6-8(14(15,16)17)7-10(21(23)24)11(9)27-13/h6-7H,2-5H2,1H3.
What are the key properties of 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 438.41 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 72700154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).