4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane

C13H20N2O3S — CID 11098087

IUPAC4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
SMILESCc1ccc(S(=O)(=O)N2CCNCCOCC2)cc1
InChIInChI=1S/C13H20N2O3S/c1-12-2-4-13(5-3-12)19(16,17)15-8-6-14-7-10-18-11-9-15/h2-5,14H,6-11H2,1H3
InChIKeyXMROWPLEPXVNSP-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.61
Rot. Bonds2

About 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane

4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane (PubChem CID 11098087) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
PubChem CID11098087
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
SMILESCc1ccc(S(=O)(=O)N2CCNCCOCC2)cc1
InChIInChI=1S/C13H20N2O3S/c1-12-2-4-13(5-3-12)19(16,17)15-8-6-14-7-10-18-11-9-15/h2-5,14H,6-11H2,1H3
InChIKeyXMROWPLEPXVNSP-UHFFFAOYSA-N
XLogP0.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
CID 15094039
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
4-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]sulfonylmorpholine
CID 103597241

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane (CID 11098087) is 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane is Cc1ccc(S(=O)(=O)N2CCNCCOCC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane?
The InChIKey is XMROWPLEPXVNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-12-2-4-13(5-3-12)19(16,17)15-8-6-14-7-10-18-11-9-15/h2-5,14H,6-11H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane?
4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane has a molecular weight of 284.38 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane is sourced from PubChem (CID 11098087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).