1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane

C28H34N4O7S2 — CID 158701087

IUPAC1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane
SMILESC.CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCC(Cc2cnc[nH]2)N3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H30N4O7S2.CH4/c1-19(32)21-3-7-25(8-4-21)39(34,35)30-13-11-27(12-14-30)31(24(17-38-27)15-23-16-28-18-29-23)40(36,37)26-9-5-22(6-10-26)20(2)33;/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,28,29);1H4
InChIKeyIHOBAPOTGXPUQX-UHFFFAOYSA-N
MW602.74 g/mol
LogP3.26
Rot. Bonds8

About 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane

1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane (PubChem CID 158701087) has the molecular formula C28H34N4O7S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane.

Molecular Properties

Compound Name1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane
PubChem CID158701087
Molecular FormulaC28H34N4O7S2
Molecular Weight602.74 g/mol
Exact Mass602.19
IUPAC Name1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane
SMILESC.CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCC(Cc2cnc[nH]2)N3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C27H30N4O7S2.CH4/c1-19(32)21-3-7-25(8-4-21)39(34,35)30-13-11-27(12-14-30)31(24(17-38-27)15-23-16-28-18-29-23)40(36,37)26-9-5-22(6-10-26)20(2)33;/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,28,29);1H4
InChIKeyIHOBAPOTGXPUQX-UHFFFAOYSA-N
XLogP3.26
TPSA146.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane with MolForge

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Related Compounds

8-(4-acetylphenyl)sulfonyl-2-(1H-imidazol-5-ylmethyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 58245479
1-[4-[[3-[(dimethylamino)methyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 46194618
1-[4-[4-amino-4-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 137480244
tert-butyl 4-(4-acetylphenyl)sulfonyl-3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate;1-[4-[[3-[4-(dimethylamino)butyl]-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 162065428
1-(4-piperazin-1-ylsulfonylphenyl)ethanone
CID 2125328
2-[8-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]-1-phenylethanone
CID 58245188
4-(3-hydroxypyrrolidin-1-yl)sulfonyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 70739425
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
1-[4-[(8-propan-2-yl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl)sulfonyl]phenyl]ethanone
CID 52918753
1-[4-[[4-(4-acetylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]ethanone
CID 58245567
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane?
The IUPAC name of 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane (CID 158701087) is 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane.
What is the SMILES notation for 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane?
The canonical SMILES for 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane is C.CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)OCC(Cc2cnc[nH]2)N3S(=O)(=O)c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane?
The InChIKey is IHOBAPOTGXPUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O7S2.CH4/c1-19(32)21-3-7-25(8-4-21)39(34,35)30-13-11-27(12-14-30)31(24(17-38-27)15-23-16-28-18-29-23)40(36,37)26-9-5-22(6-10-26)20(2)33;/h3-10,16,18,24H,11-15,17H2,1-2H3,(H,28,29);1H4.
What are the key properties of 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane?
1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane has a molecular weight of 602.74 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-acetylphenyl)sulfonyl-3-(1H-imidazol-5-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]phenyl]ethanone;methane is sourced from PubChem (CID 158701087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).