2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane

C17H25FN2O3S — CID 91910500

IUPAC2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(S(=O)(=O)c2ccc(F)c(C)c2)CC12CCNCC2
InChIInChI=1S/C17H25FN2O3S/c1-13-9-15(3-4-16(13)18)24(21,22)20-10-14(11-23-2)17(12-20)5-7-19-8-6-17/h3-4,9,14,19H,5-8,10-12H2,1-2H3
InChIKeyPARQYCMRQYWWQC-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.77
Rot. Bonds4

About 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane

2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane (PubChem CID 91910500) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
PubChem CID91910500
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
SMILESCOCC1CN(S(=O)(=O)c2ccc(F)c(C)c2)CC12CCNCC2
InChIInChI=1S/C17H25FN2O3S/c1-13-9-15(3-4-16(13)18)24(21,22)20-10-14(11-23-2)17(12-20)5-7-19-8-6-17/h3-4,9,14,19H,5-8,10-12H2,1-2H3
InChIKeyPARQYCMRQYWWQC-UHFFFAOYSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane (CID 91910500) is 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane is COCC1CN(S(=O)(=O)c2ccc(F)c(C)c2)CC12CCNCC2.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
The InChIKey is PARQYCMRQYWWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-13-9-15(3-4-16(13)18)24(21,22)20-10-14(11-23-2)17(12-20)5-7-19-8-6-17/h3-4,9,14,19H,5-8,10-12H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane?
2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane has a molecular weight of 356.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)sulfonyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 91910500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).