[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

C17H15FN2O4S3 — CID 130345152

IUPAC[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H15FN2O4S3/c1-26(21,22)14-6-12(11-2-4-13(18)5-3-11)7-15(8-14)27(23,24)17-10-20-16(9-19)25-17/h2-8,10H,9,19H2,1H3
InChIKeyZEDJTJDPOMRMPY-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.64
Rot. Bonds5

About [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine

[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (PubChem CID 130345152) has the molecular formula C17H15FN2O4S3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
PubChem CID130345152
Molecular FormulaC17H15FN2O4S3
Molecular Weight426.52 g/mol
Exact Mass426.02
IUPAC Name[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine
SMILESCS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C17H15FN2O4S3/c1-26(21,22)14-6-12(11-2-4-13(18)5-3-11)7-15(8-14)27(23,24)17-10-20-16(9-19)25-17/h2-8,10H,9,19H2,1H3
InChIKeyZEDJTJDPOMRMPY-UHFFFAOYSA-N
XLogP2.64
TPSA107.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine (CID 130345152) is [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
The InChIKey is ZEDJTJDPOMRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S3/c1-26(21,22)14-6-12(11-2-4-13(18)5-3-11)7-15(8-14)27(23,24)17-10-20-16(9-19)25-17/h2-8,10H,9,19H2,1H3.
What are the key properties of [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine?
[5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine has a molecular weight of 426.52 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-fluorophenyl)-5-methylsulfonylphenyl]sulfonyl-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 130345152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).