[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

C17H22FNO3S — CID 25163570

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NC1CCCCCC1
InChIInChI=1S/C17H22FNO3S/c18-13-7-9-15(10-8-13)23-12-17(21)22-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20)
InChIKeyWQGIUFHKFPDCNK-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.30
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (PubChem CID 25163570) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
PubChem CID25163570
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc(F)cc1)NC1CCCCCC1
InChIInChI=1S/C17H22FNO3S/c18-13-7-9-15(10-8-13)23-12-17(21)22-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20)
InChIKeyWQGIUFHKFPDCNK-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate (CID 25163570) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc(F)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
The InChIKey is WQGIUFHKFPDCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO3S/c18-13-7-9-15(10-8-13)23-12-17(21)22-11-16(20)19-14-5-3-1-2-4-6-14/h7-10,14H,1-6,11-12H2,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate has a molecular weight of 339.43 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 25163570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).