2-(4,4,4-trifluorobutylamino)benzenesulfonamide

C10H13F3N2O2S — CID 113327785

IUPAC2-(4,4,4-trifluorobutylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c11-10(12,13)6-3-7-15-8-4-1-2-5-9(8)18(14,16)17/h1-2,4-5,15H,3,6-7H2,(H2,14,16,17)
InChIKeyRWVKMSMYVZURGY-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.09
Rot. Bonds5

About 2-(4,4,4-trifluorobutylamino)benzenesulfonamide

2-(4,4,4-trifluorobutylamino)benzenesulfonamide (PubChem CID 113327785) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylamino)benzenesulfonamide
PubChem CID113327785
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-(4,4,4-trifluorobutylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c11-10(12,13)6-3-7-15-8-4-1-2-5-9(8)18(14,16)17/h1-2,4-5,15H,3,6-7H2,(H2,14,16,17)
InChIKeyRWVKMSMYVZURGY-UHFFFAOYSA-N
XLogP2.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 115520486
2-chloro-N-(4,4,4-trifluorobutyl)aniline
CID 115513479
2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826
2-[(3-amino-2,2-difluoropropyl)amino]benzenesulfonamide
CID 114384513
2-(2,2,3,3-tetrafluoropropylamino)benzenesulfonamide
CID 106293975
2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522029
2-(2,2-dimethylpropylamino)benzenesulfonamide
CID 61166662
2-(3-methylbutylamino)benzenesulfonamide
CID 43454227
2-(2,2-difluoroethylamino)benzenesulfonamide
CID 115407559
2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzenesulfonamide
CID 115360899
2-(2-butoxyethylamino)benzenesulfonamide
CID 61169915
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The IUPAC name of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide (CID 113327785) is 2-(4,4,4-trifluorobutylamino)benzenesulfonamide.
What is the SMILES notation for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The canonical SMILES for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide is NS(=O)(=O)c1ccccc1NCCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The InChIKey is RWVKMSMYVZURGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c11-10(12,13)6-3-7-15-8-4-1-2-5-9(8)18(14,16)17/h1-2,4-5,15H,3,6-7H2,(H2,14,16,17).
What are the key properties of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
2-(4,4,4-trifluorobutylamino)benzenesulfonamide has a molecular weight of 282.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide is sourced from PubChem (CID 113327785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).