1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane

C15H24N2O2S2 — CID 118744754

IUPAC1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane
SMILESCc1ccc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)s1
InChIInChI=1S/C15H24N2O2S2/c1-13-5-6-14(20-13)11-16-9-3-7-15(12-16)8-4-10-17(15)21(2,18)19/h5-6H,3-4,7-12H2,1-2H3
InChIKeyNLGWZHRNDWNEIQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.45
Rot. Bonds3

About 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane

1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane (PubChem CID 118744754) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane
PubChem CID118744754
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane
SMILESCc1ccc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)s1
InChIInChI=1S/C15H24N2O2S2/c1-13-5-6-14(20-13)11-16-9-3-7-15(12-16)8-4-10-17(15)21(2,18)19/h5-6H,3-4,7-12H2,1-2H3
InChIKeyNLGWZHRNDWNEIQ-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane?
The IUPAC name of 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane (CID 118744754) is 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane?
The canonical SMILES for 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane is Cc1ccc(CN2CCCC3(CCCN3S(C)(=O)=O)C2)s1.
What is the InChIKey of 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane?
The InChIKey is NLGWZHRNDWNEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-13-5-6-14(20-13)11-16-9-3-7-15(12-16)8-4-10-17(15)21(2,18)19/h5-6H,3-4,7-12H2,1-2H3.
What are the key properties of 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane?
1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane has a molecular weight of 328.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 118744754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).