8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

C19H24N2O5S3 — CID 16830287

IUPAC8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H24N2O5S3/c1-15-5-6-16(2)17(14-15)28(22,23)20-9-7-19(8-10-20)21(11-12-26-19)29(24,25)18-4-3-13-27-18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyWIUGVRPLAFXFQQ-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.57
Rot. Bonds4

About 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane

8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16830287) has the molecular formula C19H24N2O5S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16830287
Molecular FormulaC19H24N2O5S3
Molecular Weight456.61 g/mol
Exact Mass456.08
IUPAC Name8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H24N2O5S3/c1-15-5-6-16(2)17(14-15)28(22,23)20-9-7-19(8-10-20)21(11-12-26-19)29(24,25)18-4-3-13-27-18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyWIUGVRPLAFXFQQ-UHFFFAOYSA-N
XLogP2.57
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16830287) is 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)c1.
What is the InChIKey of 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is WIUGVRPLAFXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S3/c1-15-5-6-16(2)17(14-15)28(22,23)20-9-7-19(8-10-20)21(11-12-26-19)29(24,25)18-4-3-13-27-18/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 456.61 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16830287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).