4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide

C9H14F3NO2S — CID 106898603

IUPAC4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-3-8(4-2)13-16(14,15)7-5-6-9(10,11)12/h1,8,13H,4-7H2,2H3
InChIKeyOEMCTTCUCDHWCV-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.66
Rot. Bonds6

About 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide

4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide (PubChem CID 106898603) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide
PubChem CID106898603
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide
SMILESC#CC(CC)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-3-8(4-2)13-16(14,15)7-5-6-9(10,11)12/h1,8,13H,4-7H2,2H3
InChIKeyOEMCTTCUCDHWCV-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-pent-1-yn-3-ylbutane-1-sulfonamide
CID 106898630
methyl 3-(pent-1-yn-3-ylsulfamoyl)propanoate
CID 106228812
2-(4,4,4-trifluorobutylsulfonylamino)pent-4-ynoic acid
CID 83068112
4,4,4-trifluoro-N-(4-hydroxy-3-methylbutan-2-yl)butane-1-sulfonamide
CID 115967682
N-(5-aminopentan-2-yl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059740
3-(4,4,4-trifluorobutylsulfonylamino)hexanoic acid
CID 83068407
4,4,4-trifluoro-N-(2-methylpropyl)butane-1-sulfonamide
CID 82903855
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
4-methyl-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83068023
2-(4-aminophenoxy)-N-pent-1-yn-3-ylethanesulfonamide
CID 106223670
N-(2-amino-1-cyclopropylethyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83067717
N-(2-ethyl-2-hydroxybutyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059714

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide (CID 106898603) is 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide is C#CC(CC)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
The InChIKey is OEMCTTCUCDHWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-3-8(4-2)13-16(14,15)7-5-6-9(10,11)12/h1,8,13H,4-7H2,2H3.
What are the key properties of 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide?
4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide has a molecular weight of 257.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-pent-1-yn-3-ylbutane-1-sulfonamide is sourced from PubChem (CID 106898603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).