1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid

C16H19FN4O4S — CID 166377079

IUPAC1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2CCCC[C@@H]2NS(=O)(=O)Cc2ccccc2F)nn1
InChIInChI=1S/C16H19FN4O4S/c17-12-6-2-1-5-11(12)10-26(24,25)19-13-7-3-4-8-15(13)21-9-14(16(22)23)18-20-21/h1-2,5-6,9,13,15,19H,3-4,7-8,10H2,(H,22,23)/t13-,15+/m0/s1
InChIKeyOUEOCPDSZUDPOG-DZGCQCFKSA-N
MW382.42 g/mol
LogP1.72
Rot. Bonds6

About 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid

1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid (PubChem CID 166377079) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid
PubChem CID166377079
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn([C@@H]2CCCC[C@@H]2NS(=O)(=O)Cc2ccccc2F)nn1
InChIInChI=1S/C16H19FN4O4S/c17-12-6-2-1-5-11(12)10-26(24,25)19-13-7-3-4-8-15(13)21-9-14(16(22)23)18-20-21/h1-2,5-6,9,13,15,19H,3-4,7-8,10H2,(H,22,23)/t13-,15+/m0/s1
InChIKeyOUEOCPDSZUDPOG-DZGCQCFKSA-N
XLogP1.72
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid (CID 166377079) is 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid is O=C(O)c1cn([C@@H]2CCCC[C@@H]2NS(=O)(=O)Cc2ccccc2F)nn1.
What is the InChIKey of 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid?
The InChIKey is OUEOCPDSZUDPOG-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c17-12-6-2-1-5-11(12)10-26(24,25)19-13-7-3-4-8-15(13)21-9-14(16(22)23)18-20-21/h1-2,5-6,9,13,15,19H,3-4,7-8,10H2,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid?
1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid has a molecular weight of 382.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[(2-fluorophenyl)methylsulfonylamino]cyclohexyl]triazole-4-carboxylic acid is sourced from PubChem (CID 166377079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).