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

C13H17F3N2O2S — CID 115520486

IUPACN-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)8-3-9-17-11-4-1-2-5-12(11)21(19,20)18-10-6-7-10/h1-2,4-5,10,17-18H,3,6-9H2
InChIKeyHVMDHLADKWVFMR-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.88
Rot. Bonds7

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

N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide (PubChem CID 115520486) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
PubChem CID115520486
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide
SMILESO=S(=O)(NC1CC1)c1ccccc1NCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)8-3-9-17-11-4-1-2-5-12(11)21(19,20)18-10-6-7-10/h1-2,4-5,10,17-18H,3,6-9H2
InChIKeyHVMDHLADKWVFMR-UHFFFAOYSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.88
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-(pentylamino)benzenesulfonamide
CID 43454657
N-cyclopropyl-2-[2-(cyclopropylamino)ethylamino]benzenesulfonamide
CID 62663053
2-(4,4,4-trifluorobutylamino)benzenesulfonamide
CID 113327785
2-(4-aminopentylamino)-N-cyclopropylbenzenesulfonamide
CID 106127786
N-cyclopropyl-2-(2,2-dimethylbutylamino)benzenesulfonamide
CID 103462650
N-cyclopropyl-2-(cyclopropylamino)benzenesulfonamide
CID 43454646
N-cyclopropyl-2-(2,3,3-trimethylbutylamino)benzenesulfonamide
CID 83142432
N-cyclohexyl-2-(propylamino)benzenesulfonamide
CID 62149807
2-[2-(cyclopropylsulfamoyl)anilino]ethyl carbamate
CID 83204510
2-hydrazinyl-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 113327826
2-(methylamino)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522029
N-cyclopropyl-2-(2-hydroxypropylamino)benzenesulfonamide
CID 43500228

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The IUPAC name of N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide (CID 115520486) is N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide is O=S(=O)(NC1CC1)c1ccccc1NCCCC(F)(F)F.
What is the InChIKey of N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
The InChIKey is HVMDHLADKWVFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)8-3-9-17-11-4-1-2-5-12(11)21(19,20)18-10-6-7-10/h1-2,4-5,10,17-18H,3,6-9H2.
What are the key properties of N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide?
N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4,4,4-trifluorobutylamino)benzenesulfonamide is sourced from PubChem (CID 115520486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).