[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate

C20H27NO5S2 — CID 55449045

IUPAC[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
SMILESCS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C20H27NO5S2/c1-28(24,25)21-5-4-16-2-3-18(27-16)17(22)11-26-20(23)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-3,12-15,19,21H,4-11H2,1H3
InChIKeyQFZRNPCICSNLSV-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.64
Rot. Bonds8

About [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate

[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 55449045) has the molecular formula C20H27NO5S2 and a molecular weight of 425.57 g/mol. Its IUPAC name is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID55449045
Molecular FormulaC20H27NO5S2
Molecular Weight425.57 g/mol
Exact Mass425.13
IUPAC Name[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate
SMILESCS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)s1
InChIInChI=1S/C20H27NO5S2/c1-28(24,25)21-5-4-16-2-3-18(27-16)17(22)11-26-20(23)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-3,12-15,19,21H,4-11H2,1H3
InChIKeyQFZRNPCICSNLSV-UHFFFAOYSA-N
XLogP2.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate (CID 55449045) is [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate is CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)s1.
What is the InChIKey of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is QFZRNPCICSNLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S2/c1-28(24,25)21-5-4-16-2-3-18(27-16)17(22)11-26-20(23)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-3,12-15,19,21H,4-11H2,1H3.
What are the key properties of [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate?
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 55449045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).