N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide

C9H13F3N2O2S2 — CID 71985542

IUPACN-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide
SMILESCCC(NS(=O)(=O)CC)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O2S2/c1-3-6(14-18(15,16)4-2)8-13-7(5-17-8)9(10,11)12/h5-6,14H,3-4H2,1-2H3
InChIKeyXXASEFITUCIJDE-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.55
Rot. Bonds5

About N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide

N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide (PubChem CID 71985542) has the molecular formula C9H13F3N2O2S2 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide
PubChem CID71985542
Molecular FormulaC9H13F3N2O2S2
Molecular Weight302.34 g/mol
Exact Mass302.04
IUPAC NameN-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide
SMILESCCC(NS(=O)(=O)CC)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2O2S2/c1-3-6(14-18(15,16)4-2)8-13-7(5-17-8)9(10,11)12/h5-6,14H,3-4H2,1-2H3
InChIKeyXXASEFITUCIJDE-UHFFFAOYSA-N
XLogP2.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide?
The IUPAC name of N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide (CID 71985542) is N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide.
What is the SMILES notation for N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide?
The canonical SMILES for N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide is CCC(NS(=O)(=O)CC)c1nc(C(F)(F)F)cs1.
What is the InChIKey of N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide?
The InChIKey is XXASEFITUCIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S2/c1-3-6(14-18(15,16)4-2)8-13-7(5-17-8)9(10,11)12/h5-6,14H,3-4H2,1-2H3.
What are the key properties of N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide?
N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide has a molecular weight of 302.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]ethanesulfonamide is sourced from PubChem (CID 71985542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).