4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide

C11H15F3N2O4S2 — CID 54517777

IUPAC4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide
SMILESNc1ccc(S(=O)(=O)CCCCS(N)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O4S2/c12-11(13,14)9-7-8(3-4-10(9)15)21(17,18)5-1-2-6-22(16,19)20/h3-4,7H,1-2,5-6,15H2,(H2,16,19,20)
InChIKeyYNPGFFXKCXPQHK-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.13
Rot. Bonds6

About 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide

4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide (PubChem CID 54517777) has the molecular formula C11H15F3N2O4S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide
PubChem CID54517777
Molecular FormulaC11H15F3N2O4S2
Molecular Weight360.38 g/mol
Exact Mass360.04
IUPAC Name4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide
SMILESNc1ccc(S(=O)(=O)CCCCS(N)(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C11H15F3N2O4S2/c12-11(13,14)9-7-8(3-4-10(9)15)21(17,18)5-1-2-6-22(16,19)20/h3-4,7H,1-2,5-6,15H2,(H2,16,19,20)
InChIKeyYNPGFFXKCXPQHK-UHFFFAOYSA-N
XLogP1.13
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide?
The IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide (CID 54517777) is 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide?
The canonical SMILES for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide is Nc1ccc(S(=O)(=O)CCCCS(N)(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide?
The InChIKey is YNPGFFXKCXPQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4S2/c12-11(13,14)9-7-8(3-4-10(9)15)21(17,18)5-1-2-6-22(16,19)20/h3-4,7H,1-2,5-6,15H2,(H2,16,19,20).
What are the key properties of 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide?
4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide has a molecular weight of 360.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethyl)phenyl]sulfonylbutane-1-sulfonamide is sourced from PubChem (CID 54517777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).