4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline

C11H15F3N2O5S2 — CID 21401138

IUPAC4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline
SMILESNc1ccccc1C(F)(F)F.O=S(=O)=NCCCCS(=O)(=O)O
InChIInChI=1S/C7H6F3N.C4H9NO5S2/c8-7(9,10)5-3-1-2-4-6(5)11;6-11(7)5-3-1-2-4-12(8,9)10/h1-4H,11H2;1-4H2,(H,8,9,10)
InChIKeyYAUXISYTUDFOLB-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.00
Rot. Bonds5

About 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline

4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline (PubChem CID 21401138) has the molecular formula C11H15F3N2O5S2 and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline
PubChem CID21401138
Molecular FormulaC11H15F3N2O5S2
Molecular Weight376.38 g/mol
Exact Mass376.04
IUPAC Name4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline
SMILESNc1ccccc1C(F)(F)F.O=S(=O)=NCCCCS(=O)(=O)O
InChIInChI=1S/C7H6F3N.C4H9NO5S2/c8-7(9,10)5-3-1-2-4-6(5)11;6-11(7)5-3-1-2-4-12(8,9)10/h1-4H,11H2;1-4H2,(H,8,9,10)
InChIKeyYAUXISYTUDFOLB-UHFFFAOYSA-N
XLogP2.00
TPSA126.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
[(3-Aminophenyl)methylsulfonylamino]methylboronic acid;hydrochloride
CID 73346601
N-(4-fluorophenyl)-1-phenylmethanesulfonamide
CID 669259
N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 594873
N-[4-(Trifluoromethyl)phenyl]methanesulfonamide
CID 595259
1H-2lambda6,1-benzothiazine-2,2-dione
CID 21816152
N-(4-amino-2-methylphenyl)ethane-1-sulfonamide
CID 16770466
N-[4-amino-3-(trifluoromethyl)phenyl]methanesulfonamide
CID 16773348
4-Amino-N-methylbenzenemethanesulfonamide
CID 2778131
1-(4-Aminophenyl)methanesulfonamide
CID 10821407
N-[2-(aminomethyl)phenyl]Methanesulfonamide
CID 16772234
1,1,1-trifluoro-N-(2-methylphenyl)methanesulfonamide
CID 2305826

Frequently Asked Questions

What is the IUPAC name of 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline?
The IUPAC name of 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline (CID 21401138) is 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline is Nc1ccccc1C(F)(F)F.O=S(=O)=NCCCCS(=O)(=O)O.
What is the InChIKey of 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline?
The InChIKey is YAUXISYTUDFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N.C4H9NO5S2/c8-7(9,10)5-3-1-2-4-6(5)11;6-11(7)5-3-1-2-4-12(8,9)10/h1-4H,11H2;1-4H2,(H,8,9,10).
What are the key properties of 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline?
4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline has a molecular weight of 376.38 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(sulfonylamino)butane-1-sulfonic acid;2-(trifluoromethyl)aniline is sourced from PubChem (CID 21401138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).