methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate

C16H20FNO3S — CID 30373067

IUPACmethyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2ccccc2F)CCCCC1
InChIInChI=1S/C16H20FNO3S/c1-21-15(20)16(9-5-2-6-10-16)18-14(19)11-22-13-8-4-3-7-12(13)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19)
InChIKeyQFBHPAIQDQEGKM-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.91
Rot. Bonds5

About methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate (PubChem CID 30373067) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
PubChem CID30373067
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Namemethyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CSc2ccccc2F)CCCCC1
InChIInChI=1S/C16H20FNO3S/c1-21-15(20)16(9-5-2-6-10-16)18-14(19)11-22-13-8-4-3-7-12(13)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19)
InChIKeyQFBHPAIQDQEGKM-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate (CID 30373067) is methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CSc2ccccc2F)CCCCC1.
What is the InChIKey of methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is QFBHPAIQDQEGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-21-15(20)16(9-5-2-6-10-16)18-14(19)11-22-13-8-4-3-7-12(13)17/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,18,19).
What are the key properties of methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 325.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 30373067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).