N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C12H14F6N2O6S2 — CID 167864746

IUPACN-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCCNS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S2.C2HF3O2/c11-10(12,13)20(16,17)8-4-1-2-5-9(8)21(18,19)15-7-3-6-14;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-7,14H2;(H,6,7)
InChIKeyUYMBZOVXFBFFGV-UHFFFAOYSA-N
MW460.37 g/mol
LogP1.24
Rot. Bonds6

About N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid

N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 167864746) has the molecular formula C12H14F6N2O6S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID167864746
Molecular FormulaC12H14F6N2O6S2
Molecular Weight460.37 g/mol
Exact Mass460.02
IUPAC NameN-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESNCCCNS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S2.C2HF3O2/c11-10(12,13)20(16,17)8-4-1-2-5-9(8)21(18,19)15-7-3-6-14;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-7,14H2;(H,6,7)
InChIKeyUYMBZOVXFBFFGV-UHFFFAOYSA-N
XLogP1.24
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430751
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 91659841
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butanoic acid
CID 43242362
N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
CID 120706743
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
1-[3-(3-aminopropylsulfamoyl)-4-chloro-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11613999
2-(trifluoromethylsulfonyl)benzamide
CID 91145939
N-(6-aminohexyl)naphthalene-1-sulfonamide;hydron;chloride
CID 50987005
2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 167864746) is N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is NCCCNS(=O)(=O)c1ccccc1S(=O)(=O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is UYMBZOVXFBFFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4S2.C2HF3O2/c11-10(12,13)20(16,17)8-4-1-2-5-9(8)21(18,19)15-7-3-6-14;3-2(4,5)1(6)7/h1-2,4-5,15H,3,6-7,14H2;(H,6,7).
What are the key properties of N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.37 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(trifluoromethylsulfonyl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167864746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).