4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C13H13F3N2O5S — CID 90145359

IUPAC4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCCCO1
InChIInChI=1S/C13H13F3N2O5S/c14-13(15,16)8-17-24(21,22)9-4-5-10(11(7-9)18(19)20)12-3-1-2-6-23-12/h3-5,7,17H,1-2,6,8H2
InChIKeyNVSWVEOMJZLFFE-UHFFFAOYSA-N
MW366.32 g/mol
LogP2.59
Rot. Bonds5

About 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 90145359) has the molecular formula C13H13F3N2O5S and a molecular weight of 366.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID90145359
Molecular FormulaC13H13F3N2O5S
Molecular Weight366.32 g/mol
Exact Mass366.05
IUPAC Name4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCCCO1
InChIInChI=1S/C13H13F3N2O5S/c14-13(15,16)8-17-24(21,22)9-4-5-10(11(7-9)18(19)20)12-3-1-2-6-23-12/h3-5,7,17H,1-2,6,8H2
InChIKeyNVSWVEOMJZLFFE-UHFFFAOYSA-N
XLogP2.59
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 90145359) is 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)F)ccc1C1=CCCCO1.
What is the InChIKey of 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NVSWVEOMJZLFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O5S/c14-13(15,16)8-17-24(21,22)9-4-5-10(11(7-9)18(19)20)12-3-1-2-6-23-12/h3-5,7,17H,1-2,6,8H2.
What are the key properties of 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 366.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-pyran-6-yl)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 90145359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).