3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C11H13F3N2O5S — CID 90101060

IUPAC3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O5S/c1-7(2)21-10-4-3-8(5-9(10)16(17)18)22(19,20)15-6-11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyNKIILZSQYSNILN-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.22
Rot. Bonds6

About 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 90101060) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID90101060
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13F3N2O5S/c1-7(2)21-10-4-3-8(5-9(10)16(17)18)22(19,20)15-6-11(12,13)14/h3-5,7,15H,6H2,1-2H3
InChIKeyNKIILZSQYSNILN-UHFFFAOYSA-N
XLogP2.22
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.22
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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Related Compounds

4-fluoro-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 90101695
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-3-nitrobenzenesulfonamide
CID 138043278
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
N-ethyl-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 43258959
2-[4-(diethylsulfamoyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 4215025

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 90101060) is 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)Oc1ccc(S(=O)(=O)NCC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is NKIILZSQYSNILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c1-7(2)21-10-4-3-8(5-9(10)16(17)18)22(19,20)15-6-11(12,13)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 342.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-propan-2-yloxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 90101060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).