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

C18H22N2O5S3 — CID 16812908

IUPAC4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)20-12-13-25-18(20)8-10-19(11-9-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3
InChIKeyKHNYDJPBZUSWNC-UHFFFAOYSA-N
MW442.58 g/mol
LogP2.26
Rot. Bonds4

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

4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 16812908) has the molecular formula C18H22N2O5S3 and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID16812908
Molecular FormulaC18H22N2O5S3
Molecular Weight442.58 g/mol
Exact Mass442.07
IUPAC Name4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
SMILESCc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1
InChIInChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)20-12-13-25-18(20)8-10-19(11-9-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3
InChIKeyKHNYDJPBZUSWNC-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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane (CID 16812908) is 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is Cc1ccc(S(=O)(=O)N2CCOC23CCN(S(=O)(=O)c2cccs2)CC3)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is KHNYDJPBZUSWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S3/c1-15-4-6-16(7-5-15)27(21,22)20-12-13-25-18(20)8-10-19(11-9-18)28(23,24)17-3-2-14-26-17/h2-7,14H,8-13H2,1H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane?
4-(4-methylphenyl)sulfonyl-8-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 4-(4-methylphenyl)sulfonyl-8-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 16812908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).