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

C20H25F3N4O5S2 — CID 169441351

IUPAC2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCCCCCCCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C20H25F3N4O5S2/c1-2-3-4-5-6-11-34(31,32)26-9-7-25(8-10-26)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)33-19/h12-13H,2-11H2,1H3
InChIKeyGVGNASXJDNYWTE-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.01
Rot. Bonds9

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

2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 169441351) has the molecular formula C20H25F3N4O5S2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
PubChem CID169441351
Molecular FormulaC20H25F3N4O5S2
Molecular Weight522.57 g/mol
Exact Mass522.12
IUPAC Name2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILESCCCCCCCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
InChIInChI=1S/C20H25F3N4O5S2/c1-2-3-4-5-6-11-34(31,32)26-9-7-25(8-10-26)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)33-19/h12-13H,2-11H2,1H3
InChIKeyGVGNASXJDNYWTE-UHFFFAOYSA-N
XLogP4.01
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The IUPAC name of 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 169441351) is 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The canonical SMILES for 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CCCCCCCS(=O)(=O)N1CCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.
What is the InChIKey of 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
The InChIKey is GVGNASXJDNYWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O5S2/c1-2-3-4-5-6-11-34(31,32)26-9-7-25(8-10-26)19-24-18(28)15-12-14(20(21,22)23)13-16(27(29)30)17(15)33-19/h12-13H,2-11H2,1H3.
What are the key properties of 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?
2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 522.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylsulfonylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 169441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).