(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

C25H31FN2O4S — CID 18564887

IUPAC(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC3)ccc1F
InChIInChI=1S/C25H31FN2O4S/c1-18-17-21(9-10-22(18)26)33(30,31)28-15-16-32-25(28)11-13-27(14-12-25)23(29)19-5-7-20(8-6-19)24(2,3)4/h5-10,17H,11-16H2,1-4H3
InChIKeyMNQQTJCDFCJUBX-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.09
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone

(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 18564887) has the molecular formula C25H31FN2O4S and a molecular weight of 474.60 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID18564887
Molecular FormulaC25H31FN2O4S
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC3)ccc1F
InChIInChI=1S/C25H31FN2O4S/c1-18-17-21(9-10-22(18)26)33(30,31)28-15-16-32-25(28)11-13-27(14-12-25)23(29)19-5-7-20(8-6-19)24(2,3)4/h5-10,17H,11-16H2,1-4H3
InChIKeyMNQQTJCDFCJUBX-UHFFFAOYSA-N
XLogP4.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 18564887) is (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC3)ccc1F.
What is the InChIKey of (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is MNQQTJCDFCJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4S/c1-18-17-21(9-10-22(18)26)33(30,31)28-15-16-32-25(28)11-13-27(14-12-25)23(29)19-5-7-20(8-6-19)24(2,3)4/h5-10,17H,11-16H2,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 474.60 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 18564887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).