5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide

C31H53NO10S — CID 11467797

IUPAC5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCO2)c(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C31H53NO10S/c1-3-4-5-6-7-8-9-10-11-27-12-13-30(29(24-27)31(33)32-43(2,34)35)42-26-28-25-40-21-20-38-17-16-36-14-15-37-18-19-39-22-23-41-28/h12-13,24,28H,3-11,14-23,25-26H2,1-2H3,(H,32,33)
InChIKeyMJOSGQINDCLJFH-UHFFFAOYSA-N
MW631.83 g/mol
LogP3.92
Rot. Bonds14

About 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide

5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide (PubChem CID 11467797) has the molecular formula C31H53NO10S and a molecular weight of 631.83 g/mol. Its IUPAC name is 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide
PubChem CID11467797
Molecular FormulaC31H53NO10S
Molecular Weight631.83 g/mol
Exact Mass631.34
IUPAC Name5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide
SMILESCCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCO2)c(C(=O)NS(C)(=O)=O)c1
InChIInChI=1S/C31H53NO10S/c1-3-4-5-6-7-8-9-10-11-27-12-13-30(29(24-27)31(33)32-43(2,34)35)42-26-28-25-40-21-20-38-17-16-36-14-15-37-18-19-39-22-23-41-28/h12-13,24,28H,3-11,14-23,25-26H2,1-2H3,(H,32,33)
InChIKeyMJOSGQINDCLJFH-UHFFFAOYSA-N
XLogP3.92
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide?
The IUPAC name of 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide (CID 11467797) is 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide?
The canonical SMILES for 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide is CCCCCCCCCCc1ccc(OCC2COCCOCCOCCOCCOCCO2)c(C(=O)NS(C)(=O)=O)c1.
What is the InChIKey of 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide?
The InChIKey is MJOSGQINDCLJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO10S/c1-3-4-5-6-7-8-9-10-11-27-12-13-30(29(24-27)31(33)32-43(2,34)35)42-26-28-25-40-21-20-38-17-16-36-14-15-37-18-19-39-22-23-41-28/h12-13,24,28H,3-11,14-23,25-26H2,1-2H3,(H,32,33).
What are the key properties of 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide?
5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide has a molecular weight of 631.83 g/mol, XLogP of 3.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-N-methylsulfonylbenzamide is sourced from PubChem (CID 11467797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).