4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

C11H15FN2O4S2 — CID 166291912

IUPAC4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNS(=O)(=O)c2cncs2)CC1
InChIInChI=1S/C11H15FN2O4S2/c12-11(3-1-8(2-4-11)10(15)16)6-14-20(17,18)9-5-13-7-19-9/h5,7-8,14H,1-4,6H2,(H,15,16)
InChIKeyYTDGVIDXAGLSMZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.40
Rot. Bonds5

About 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid

4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 166291912) has the molecular formula C11H15FN2O4S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID166291912
Molecular FormulaC11H15FN2O4S2
Molecular Weight322.38 g/mol
Exact Mass322.05
IUPAC Name4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(CNS(=O)(=O)c2cncs2)CC1
InChIInChI=1S/C11H15FN2O4S2/c12-11(3-1-8(2-4-11)10(15)16)6-14-20(17,18)9-5-13-7-19-9/h5,7-8,14H,1-4,6H2,(H,15,16)
InChIKeyYTDGVIDXAGLSMZ-UHFFFAOYSA-N
XLogP1.40
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid (CID 166291912) is 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(CNS(=O)(=O)c2cncs2)CC1.
What is the InChIKey of 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YTDGVIDXAGLSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4S2/c12-11(3-1-8(2-4-11)10(15)16)6-14-20(17,18)9-5-13-7-19-9/h5,7-8,14H,1-4,6H2,(H,15,16).
What are the key properties of 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid?
4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(1,3-thiazol-5-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 166291912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).