3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide

C15H15F3N4O5S — CID 90615719

IUPAC3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)c1
InChIInChI=1S/C15H15F3N4O5S/c16-15(17,18)14-12-9-27-7-4-13(12)21(20-14)6-5-19-28(25,26)11-3-1-2-10(8-11)22(23)24/h1-3,8,19H,4-7,9H2
InChIKeyGERNPYAKONHUKD-UHFFFAOYSA-N
MW420.37 g/mol
LogP1.86
Rot. Bonds6

About 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide

3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide (PubChem CID 90615719) has the molecular formula C15H15F3N4O5S and a molecular weight of 420.37 g/mol. Its IUPAC name is 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
PubChem CID90615719
Molecular FormulaC15H15F3N4O5S
Molecular Weight420.37 g/mol
Exact Mass420.07
IUPAC Name3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)c1
InChIInChI=1S/C15H15F3N4O5S/c16-15(17,18)14-12-9-27-7-4-13(12)21(20-14)6-5-19-28(25,26)11-3-1-2-10(8-11)22(23)24/h1-3,8,19H,4-7,9H2
InChIKeyGERNPYAKONHUKD-UHFFFAOYSA-N
XLogP1.86
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzamide
CID 90615535
4-methoxy-3-methyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615713
2,4-dimethyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615685
2-methoxy-5-methyl-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide
CID 90615714
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]naphthalene-1-carboxamide
CID 90615544
(E)-2-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]ethenesulfonamide
CID 90615763
N-[2-(4-cyclopropyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 121077784
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]pyridine-3-carboxamide
CID 72718815
N-[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]ethyl]-3-nitrobenzenesulfonamide
CID 41241418
2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethanamine
CID 91623973
4-ethoxy-3-fluoro-N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]benzenesulfonamide
CID 90615000
N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 90615556

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide (CID 90615719) is 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCn2nc(C(F)(F)F)c3c2CCOC3)c1.
What is the InChIKey of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
The InChIKey is GERNPYAKONHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O5S/c16-15(17,18)14-12-9-27-7-4-13(12)21(20-14)6-5-19-28(25,26)11-3-1-2-10(8-11)22(23)24/h1-3,8,19H,4-7,9H2.
What are the key properties of 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide?
3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide has a molecular weight of 420.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 90615719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).