N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

C12H15F3N2O2S2 — CID 83046895

IUPACN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC#Cc1ccsc1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2S2/c13-12(14,15)5-2-8-21(18,19)17-9-11-10(3-1-6-16)4-7-20-11/h4,7,17H,2,5-6,8-9,16H2
InChIKeyGUTNTPBHNKARBN-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.82
Rot. Bonds6

About N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide

N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 83046895) has the molecular formula C12H15F3N2O2S2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID83046895
Molecular FormulaC12H15F3N2O2S2
Molecular Weight340.39 g/mol
Exact Mass340.05
IUPAC NameN-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide
SMILESNCC#Cc1ccsc1CNS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H15F3N2O2S2/c13-12(14,15)5-2-8-21(18,19)17-9-11-10(3-1-6-16)4-7-20-11/h4,7,17H,2,5-6,8-9,16H2
InChIKeyGUTNTPBHNKARBN-UHFFFAOYSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide (CID 83046895) is N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is NCC#Cc1ccsc1CNS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is GUTNTPBHNKARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S2/c13-12(14,15)5-2-8-21(18,19)17-9-11-10(3-1-6-16)4-7-20-11/h4,7,17H,2,5-6,8-9,16H2.
What are the key properties of N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide?
N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 340.39 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 83046895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).