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

C25H31FN2O5S — CID 20962551

IUPAC(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-3-4-16-32-21-7-5-20(6-8-21)24(29)27-13-11-25(12-14-27)28(15-17-33-25)34(30,31)22-9-10-23(26)19(2)18-22/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyDYSLQJFGIVRWEJ-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.97
Rot. Bonds7

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

(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (PubChem CID 20962551) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
PubChem CID20962551
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIInChI=1S/C25H31FN2O5S/c1-3-4-16-32-21-7-5-20(6-8-21)24(29)27-13-11-25(12-14-27)28(15-17-33-25)34(30,31)22-9-10-23(26)19(2)18-22/h5-10,18H,3-4,11-17H2,1-2H3
InChIKeyDYSLQJFGIVRWEJ-UHFFFAOYSA-N
XLogP3.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-methylphenyl)methanone
CID 18564888
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-thiophen-2-ylmethanone
CID 20962524
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
(4-ethoxyphenyl)-(4-thiophen-2-ylsulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone
CID 18577926
2-(4-chlorophenoxy)-1-[4-(4-fluorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 20962437
1-[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 20962456
4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
CID 158030734
1-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 7295598
2-methoxy-1-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 7295622

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone (CID 20962551) is (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is CCCCOc1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(F)c(C)c2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
The InChIKey is DYSLQJFGIVRWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-3-4-16-32-21-7-5-20(6-8-21)24(29)27-13-11-25(12-14-27)28(15-17-33-25)34(30,31)22-9-10-23(26)19(2)18-22/h5-10,18H,3-4,11-17H2,1-2H3.
What are the key properties of (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone?
(4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone has a molecular weight of 490.60 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 20962551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).