3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

C19H27NO6S — CID 171355643

IUPAC3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OOC2(CCCCCC2)OO3)cc1
InChIInChI=1S/C19H27NO6S/c1-16-6-8-17(9-7-16)27(21,22)20-14-12-19(13-15-20)25-23-18(24-26-19)10-4-2-3-5-11-18/h6-9H,2-5,10-15H2,1H3
InChIKeyWBMKVHZXHMBLIP-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.44
Rot. Bonds2

About 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane

3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (PubChem CID 171355643) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
PubChem CID171355643
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OOC2(CCCCCC2)OO3)cc1
InChIInChI=1S/C19H27NO6S/c1-16-6-8-17(9-7-16)27(21,22)20-14-12-19(13-15-20)25-23-18(24-26-19)10-4-2-3-5-11-18/h6-9H,2-5,10-15H2,1H3
InChIKeyWBMKVHZXHMBLIP-UHFFFAOYSA-N
XLogP3.44
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
4-cyclopropylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 121187247
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane (CID 171355643) is 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OOC2(CCCCCC2)OO3)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
The InChIKey is WBMKVHZXHMBLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-16-6-8-17(9-7-16)27(21,22)20-14-12-19(13-15-20)25-23-18(24-26-19)10-4-2-3-5-11-18/h6-9H,2-5,10-15H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane?
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane has a molecular weight of 397.49 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane is sourced from PubChem (CID 171355643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).