4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

C11H10F6N2O5S — CID 24765647

IUPAC4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6N2O5S/c12-10(13,14)9(11(15,16)17)8(5-20)18-25(23,24)7-3-1-6(2-4-7)19(21)22/h1-4,8-9,18,20H,5H2
InChIKeyCCNXXXGSBJZDNU-UHFFFAOYSA-N
MW396.27 g/mol
LogP1.97
Rot. Bonds6

About 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide

4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (PubChem CID 24765647) has the molecular formula C11H10F6N2O5S and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
PubChem CID24765647
Molecular FormulaC11H10F6N2O5S
Molecular Weight396.27 g/mol
Exact Mass396.02
IUPAC Name4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6N2O5S/c12-10(13,14)9(11(15,16)17)8(5-20)18-25(23,24)7-3-1-6(2-4-7)19(21)22/h1-4,8-9,18,20H,5H2
InChIKeyCCNXXXGSBJZDNU-UHFFFAOYSA-N
XLogP1.97
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
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'}

Analyze 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide (CID 24765647) is 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NC(CO)C(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
The InChIKey is CCNXXXGSBJZDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O5S/c12-10(13,14)9(11(15,16)17)8(5-20)18-25(23,24)7-3-1-6(2-4-7)19(21)22/h1-4,8-9,18,20H,5H2.
What are the key properties of 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide?
4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide has a molecular weight of 396.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 24765647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).