3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine

C10H12F3N3O2S2 — CID 114812206

IUPAC3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2S2/c11-10(12,13)7-16-20(17,18)15-6-9-8(2-1-4-14)3-5-19-9/h3,5,15-16H,4,6-7,14H2
InChIKeyIBDLXTPEDRRPJQ-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.54
Rot. Bonds5

About 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 114812206) has the molecular formula C10H12F3N3O2S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID114812206
Molecular FormulaC10H12F3N3O2S2
Molecular Weight327.35 g/mol
Exact Mass327.03
IUPAC Name3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESNCC#Cc1ccsc1CNS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3N3O2S2/c11-10(12,13)7-16-20(17,18)15-6-9-8(2-1-4-14)3-5-19-9/h3,5,15-16H,4,6-7,14H2
InChIKeyIBDLXTPEDRRPJQ-UHFFFAOYSA-N
XLogP0.54
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
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 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 114812206) is 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine is NCC#Cc1ccsc1CNS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is IBDLXTPEDRRPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2S2/c11-10(12,13)7-16-20(17,18)15-6-9-8(2-1-4-14)3-5-19-9/h3,5,15-16H,4,6-7,14H2.
What are the key properties of 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 327.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 114812206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).