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

C18H22N2O5S3 — CID 16812912

IUPAC8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)19-10-8-18(9-11-19)20(12-13-25-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3
InChIKeyGVQNQKTUBJWPKZ-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.26
Rot. Bonds4

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

8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16812912) has the molecular formula C18H22N2O5S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16812912
Molecular FormulaC18H22N2O5S3
Molecular Weight442.58 g/mol
Exact Mass442.07
IUPAC Name8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)19-10-8-18(9-11-19)20(12-13-25-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3
InChIKeyGVQNQKTUBJWPKZ-UHFFFAOYSA-N
XLogP2.26
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(Morpholin-4-ylmethyl)phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 20033682
8-((4-Fluoro-2-methylphenyl)sulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16803326
8-((2,5-Dimethylphenyl)sulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830287
4-(Phenylsulfonyl)-8-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577935
8-((2,5-Difluorophenyl)sulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577940
8-((4-Fluoro-3-methylphenyl)sulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16803327
8-(Thiophen-2-ylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 16812908
8-(Mesitylsulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830284
8-((4-Fluorophenyl)sulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577941
8-(Phenylsulfonyl)-4-(thiophen-2-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 18577942
4-(4-Morpholin-4-ylmethyl-benzenesulfonyl)-thiophene-2-sulfonic acid amide; hydrochloride
CID 10046686
8-(Ethylsulfonyl)-4-tosyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384390

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16812912) is 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is GVQNQKTUBJWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)19-10-8-18(9-11-19)20(12-13-25-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 442.58 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16812912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).