(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane

C18H25FN2O2S — CID 97481900

IUPAC(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
SMILESC=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2
InChIInChI=1S/C18H25FN2O2S/c1-3-10-20-11-4-8-18(20)9-5-12-21(14-18)24(22,23)16-7-6-15(2)17(19)13-16/h3,6-7,13H,1,4-5,8-12,14H2,2H3/t18-/m1/s1
InChIKeyWSOCGGHDMUSXNZ-GOSISDBHSA-N
MW352.48 g/mol
LogP2.94
Rot. Bonds4

About (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane

(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane (PubChem CID 97481900) has the molecular formula C18H25FN2O2S and a molecular weight of 352.48 g/mol. Its IUPAC name is (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
PubChem CID97481900
Molecular FormulaC18H25FN2O2S
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
SMILESC=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2
InChIInChI=1S/C18H25FN2O2S/c1-3-10-20-11-4-8-18(20)9-5-12-21(14-18)24(22,23)16-7-6-15(2)17(19)13-16/h3,6-7,13H,1,4-5,8-12,14H2,2H3/t18-/m1/s1
InChIKeyWSOCGGHDMUSXNZ-GOSISDBHSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane?
The IUPAC name of (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane (CID 97481900) is (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane?
The canonical SMILES for (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane is C=CCN1CCC[C@]12CCCN(S(=O)(=O)c1ccc(C)c(F)c1)C2.
What is the InChIKey of (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane?
The InChIKey is WSOCGGHDMUSXNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25FN2O2S/c1-3-10-20-11-4-8-18(20)9-5-12-21(14-18)24(22,23)16-7-6-15(2)17(19)13-16/h3,6-7,13H,1,4-5,8-12,14H2,2H3/t18-/m1/s1.
What are the key properties of (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane?
(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane has a molecular weight of 352.48 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane is sourced from PubChem (CID 97481900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).