4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C21H26N2O7S2 — CID 16830277

IUPAC4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H26N2O7S2/c1-28-19-9-8-18(16-20(19)29-2)31(24,25)22-12-10-21(11-13-22)23(14-15-30-21)32(26,27)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyWSLMFUJSDKCTKY-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.91
Rot. Bonds6

About 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16830277) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16830277
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Name4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C21H26N2O7S2/c1-28-19-9-8-18(16-20(19)29-2)31(24,25)22-12-10-21(11-13-22)23(14-15-30-21)32(26,27)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3
InChIKeyWSLMFUJSDKCTKY-UHFFFAOYSA-N
XLogP1.91
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16830277) is 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is WSLMFUJSDKCTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S2/c1-28-19-9-8-18(16-20(19)29-2)31(24,25)22-12-10-21(11-13-22)23(14-15-30-21)32(26,27)17-6-4-3-5-7-17/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 482.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-8-(3,4-dimethoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16830277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).