7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C26H38N2O8S2 — CID 2829024

IUPAC7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C26H38N2O8S2/c1-23-3-7-25(8-4-23)37(29,30)27-11-15-33-19-21-35-17-13-28(14-18-36-22-20-34-16-12-27)38(31,32)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
InChIKeySTPBMUYYGGLOOD-UHFFFAOYSA-N
MW570.73 g/mol
LogP2.07
Rot. Bonds4

About 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 2829024) has the molecular formula C26H38N2O8S2 and a molecular weight of 570.73 g/mol. Its IUPAC name is 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID2829024
Molecular FormulaC26H38N2O8S2
Molecular Weight570.73 g/mol
Exact Mass570.21
IUPAC Name7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESCc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C26H38N2O8S2/c1-23-3-7-25(8-4-23)37(29,30)27-11-15-33-19-21-35-17-13-28(14-18-36-22-20-34-16-12-27)38(31,32)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3
InChIKeySTPBMUYYGGLOOD-UHFFFAOYSA-N
XLogP2.07
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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N,N'-[oxybis(ethane-2,1-diyl)]bis(4-methylbenzenesulfonamide)
CID 651995
4-(4-Biphenylylsulfonyl)morpholine
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Hexaethylene Glycol Di-p-toluenesulfonate
CID 428918
4-methyl-N-(2-{2-[2-(2-{[(4-methylphenyl)sulfonyl]amino}ethoxy)ethoxy]ethoxy}ethyl)benzenesulfonamide
CID 4213527
16-[(4-Methylphenyl)sulfonyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 3091087
4-[4-(Toluene-4-sulfonyl)-piperazine-1-sulfonyl]-morpholine
CID 1091476
5,8-Bis[(4-methylphenyl)sulfonyl]octahydro[1,4]dioxino[2,3-b]pyrazine
CID 3739687
4-[4-(2-Methylpropyl)phenyl]sulfonylmorpholine
CID 4144026
2,6-Dimethyl-4-(4-methylphenyl)sulfonylmorpholine
CID 2832225

Frequently Asked Questions

What is the IUPAC name of 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 2829024) is 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is Cc1ccc(S(=O)(=O)N2CCOCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1.
What is the InChIKey of 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is STPBMUYYGGLOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O8S2/c1-23-3-7-25(8-4-23)37(29,30)27-11-15-33-19-21-35-17-13-28(14-18-36-22-20-34-16-12-27)38(31,32)26-9-5-24(2)6-10-26/h3-10H,11-22H2,1-2H3.
What are the key properties of 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 570.73 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis-(4-methylphenyl)sulfonyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 2829024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).