4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C21H26N2O5S2 — CID 43990157

IUPAC4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S2/c1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyVRIKVMCYWXUXTO-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.51
Rot. Bonds4

About 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 43990157) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID43990157
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H26N2O5S2/c1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyVRIKVMCYWXUXTO-UHFFFAOYSA-N
XLogP2.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{4''-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-biphenyl-4-sulfonyl}-morpholine
CID 24886365
3,5-dimethyl-4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylmorpholine
CID 44254219
4-(Mesitylsulfonyl)-8-(methylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384393
8-(Mesitylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16803306
4-(Thiophen-2-ylsulfonyl)-8-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16812912
4-(Mesitylsulfonyl)-8-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16803316
8-(Methylsulfonyl)-4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384395
8-(Thiophen-2-ylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16812908
4-[[9-Benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]morpholine;hydrochloride
CID 127029183
4,10-Bis[(4-methylphenyl)sulfonyl]-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
Carbonic anhydrase inhibitors (CAIs), 4
CID 129012497
8-(Ethylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384390

Frequently Asked Questions

What is the IUPAC name of 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 43990157) is 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is VRIKVMCYWXUXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-17-3-7-19(8-4-17)29(24,25)22-13-11-21(12-14-22)23(15-16-28-21)30(26,27)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 450.58 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 43990157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).