4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide

C13H19F3N2O2S — CID 106056266

IUPAC4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H19F3N2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-12-9-10(14)8-11(15)13(12)16/h8-9,17-18H,2-7H2,1H3
InChIKeyKQTGKXPYYZDUNS-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.63
Rot. Bonds9

About 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide

4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide (PubChem CID 106056266) has the molecular formula C13H19F3N2O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
PubChem CID106056266
Molecular FormulaC13H19F3N2O2S
Molecular Weight324.37 g/mol
Exact Mass324.11
IUPAC Name4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1cc(F)cc(F)c1F
InChIInChI=1S/C13H19F3N2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-12-9-10(14)8-11(15)13(12)16/h8-9,17-18H,2-7H2,1H3
InChIKeyKQTGKXPYYZDUNS-UHFFFAOYSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621
N-(2-chloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106029185
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316
4-(methylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069515
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
N-(3-fluoro-2-methylphenyl)-3-(propylamino)propane-1-sulfonamide
CID 106018387
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
N-(5-chloro-2-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106059622
N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
CID 65092951

Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide?
The IUPAC name of 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide (CID 106056266) is 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide.
What is the SMILES notation for 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide?
The canonical SMILES for 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1cc(F)cc(F)c1F.
What is the InChIKey of 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide?
The InChIKey is KQTGKXPYYZDUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2S/c1-2-5-17-6-3-4-7-21(19,20)18-12-9-10(14)8-11(15)13(12)16/h8-9,17-18H,2-7H2,1H3.
What are the key properties of 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide?
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide has a molecular weight of 324.37 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide is sourced from PubChem (CID 106056266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).