N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

C14H17FN2O2S2 — CID 71986993

IUPACN-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCCN(Cc1csc(CS(C)(=O)=O)n1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O2S2/c1-3-17(13-6-4-5-11(15)7-13)8-12-9-20-14(16-12)10-21(2,18)19/h4-7,9H,3,8,10H2,1-2H3
InChIKeyOYINEPCWRNPEFI-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.85
Rot. Bonds6

About N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline

N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (PubChem CID 71986993) has the molecular formula C14H17FN2O2S2 and a molecular weight of 328.43 g/mol. Its IUPAC name is N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
PubChem CID71986993
Molecular FormulaC14H17FN2O2S2
Molecular Weight328.43 g/mol
Exact Mass328.07
IUPAC NameN-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline
SMILESCCN(Cc1csc(CS(C)(=O)=O)n1)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O2S2/c1-3-17(13-6-4-5-11(15)7-13)8-12-9-20-14(16-12)10-21(2,18)19/h4-7,9H,3,8,10H2,1-2H3
InChIKeyOYINEPCWRNPEFI-UHFFFAOYSA-N
XLogP2.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The IUPAC name of N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline (CID 71986993) is N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline.
What is the SMILES notation for N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The canonical SMILES for N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is CCN(Cc1csc(CS(C)(=O)=O)n1)c1cccc(F)c1.
What is the InChIKey of N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
The InChIKey is OYINEPCWRNPEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S2/c1-3-17(13-6-4-5-11(15)7-13)8-12-9-20-14(16-12)10-21(2,18)19/h4-7,9H,3,8,10H2,1-2H3.
What are the key properties of N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline?
N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline has a molecular weight of 328.43 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-fluoro-N-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]aniline is sourced from PubChem (CID 71986993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).