N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline

C11H11ClFN3O2S2 — CID 75380218

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1cc(F)ccc1NCc1nnsc1Cl
InChIInChI=1S/C11H11ClFN3O2S2/c1-20(17,18)6-7-4-8(13)2-3-9(7)14-5-10-11(12)19-16-15-10/h2-4,14H,5-6H2,1H3
InChIKeyXMIWDMNYQXQVPS-UHFFFAOYSA-N
MW335.81 g/mol
LogP2.49
Rot. Bonds5

About N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline

N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline (PubChem CID 75380218) has the molecular formula C11H11ClFN3O2S2 and a molecular weight of 335.81 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
PubChem CID75380218
Molecular FormulaC11H11ClFN3O2S2
Molecular Weight335.81 g/mol
Exact Mass335.00
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline
SMILESCS(=O)(=O)Cc1cc(F)ccc1NCc1nnsc1Cl
InChIInChI=1S/C11H11ClFN3O2S2/c1-20(17,18)6-7-4-8(13)2-3-9(7)14-5-10-11(12)19-16-15-10/h2-4,14H,5-6H2,1H3
InChIKeyXMIWDMNYQXQVPS-UHFFFAOYSA-N
XLogP2.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline (CID 75380218) is N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline is CS(=O)(=O)Cc1cc(F)ccc1NCc1nnsc1Cl.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
The InChIKey is XMIWDMNYQXQVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O2S2/c1-20(17,18)6-7-4-8(13)2-3-9(7)14-5-10-11(12)19-16-15-10/h2-4,14H,5-6H2,1H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline?
N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline has a molecular weight of 335.81 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-4-fluoro-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 75380218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).