16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

C19H31NO7S — CID 3091087

IUPAC16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H31NO7S/c1-18-2-4-19(5-3-18)28(21,22)20-6-8-23-10-12-25-14-16-27-17-15-26-13-11-24-9-7-20/h2-5H,6-17H2,1H3
InChIKeyRQLNJVJGPFHFTO-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.08
Rot. Bonds2

About 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (PubChem CID 3091087) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

Molecular Properties

Compound Name16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
PubChem CID3091087
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC Name16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1
InChIInChI=1S/C19H31NO7S/c1-18-2-4-19(5-3-18)28(21,22)20-6-8-23-10-12-25-14-16-27-17-15-26-13-11-24-9-7-20/h2-5H,6-17H2,1H3
InChIKeyRQLNJVJGPFHFTO-UHFFFAOYSA-N
XLogP1.08
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The IUPAC name of 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (CID 3091087) is 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.
What is the SMILES notation for 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The canonical SMILES for 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is Cc1ccc(S(=O)(=O)N2CCOCCOCCOCCOCCOCC2)cc1.
What is the InChIKey of 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The InChIKey is RQLNJVJGPFHFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO7S/c1-18-2-4-19(5-3-18)28(21,22)20-6-8-23-10-12-25-14-16-27-17-15-26-13-11-24-9-7-20/h2-5H,6-17H2,1H3.
What are the key properties of 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane has a molecular weight of 417.52 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-methylphenyl)sulfonyl-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is sourced from PubChem (CID 3091087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).