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

C18H25NO3S — CID 24687520

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-8-10-16(11-9-14)23-13-18(21)22-12-17(20)19-15-6-4-2-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyGXSGOLGWDMFONU-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.47
Rot. Bonds6

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

[2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24687520) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24687520
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C18H25NO3S/c1-14-8-10-16(11-9-14)23-13-18(21)22-12-17(20)19-15-6-4-2-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20)
InChIKeyGXSGOLGWDMFONU-UHFFFAOYSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.47
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-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24687520) is [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NC2CCCCCC2)cc1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is GXSGOLGWDMFONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-14-8-10-16(11-9-14)23-13-18(21)22-12-17(20)19-15-6-4-2-3-5-7-15/h8-11,15H,2-7,12-13H2,1H3,(H,19,20).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-(cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 335.47 g/mol, XLogP of 3.47, 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-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24687520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).