4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride

C85H113Cl3N6O16S6 — CID 157106164

IUPAC4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride
SMILESC#CC#CC#CC.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl.O=C1CCNCC1
InChIInChI=1S/C25H34N2O5S2.C16H24N2O3S.C14H19NO3S.2C9H11ClO2S.C7H4.C5H9NO.ClH/c1-19(2)21-5-9-23(10-6-21)33(28,29)26-15-13-25(14-16-26)27(17-18-32-25)34(30,31)24-11-7-22(8-12-24)20(3)4;1-13(2)14-3-5-15(6-4-14)22(19,20)18-10-7-16(8-11-18)17-9-12-21-16;1-11(2)12-3-5-14(6-4-12)19(17,18)15-9-7-13(16)8-10-15;2*1-7(2)8-3-5-9(6-4-8)13(10,11)12;1-3-5-7-6-4-2;7-5-1-3-6-4-2-5;/h5-12,19-20H,13-18H2,1-4H3;3-6,13,17H,7-12H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*3-7H,1-2H3;1H,2H3;6H,1-4H2;1H
InChIKeyBXTBLEQSWJNRGE-UHFFFAOYSA-N
MW1773.63 g/mol
LogP14.69
Rot. Bonds16

About 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride

4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride (PubChem CID 157106164) has the molecular formula C85H113Cl3N6O16S6 and a molecular weight of 1773.63 g/mol. Its IUPAC name is 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride.

Molecular Properties

Compound Name4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride
PubChem CID157106164
Molecular FormulaC85H113Cl3N6O16S6
Molecular Weight1773.63 g/mol
Exact Mass1770.56
IUPAC Name4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride
SMILESC#CC#CC#CC.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl.O=C1CCNCC1
InChIInChI=1S/C25H34N2O5S2.C16H24N2O3S.C14H19NO3S.2C9H11ClO2S.C7H4.C5H9NO.ClH/c1-19(2)21-5-9-23(10-6-21)33(28,29)26-15-13-25(14-16-26)27(17-18-32-25)34(30,31)24-11-7-22(8-12-24)20(3)4;1-13(2)14-3-5-15(6-4-14)22(19,20)18-10-7-16(8-11-18)17-9-12-21-16;1-11(2)12-3-5-14(6-4-12)19(17,18)15-9-7-13(16)8-10-15;2*1-7(2)8-3-5-9(6-4-8)13(10,11)12;1-3-5-7-6-4-2;7-5-1-3-6-4-2-5;/h5-12,19-20H,13-18H2,1-4H3;3-6,13,17H,7-12H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*3-7H,1-2H3;1H,2H3;6H,1-4H2;1H
InChIKeyBXTBLEQSWJNRGE-UHFFFAOYSA-N
XLogP14.69
TPSA294.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001773.63
LogP ≤ 514.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride with MolForge

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Related Compounds

dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(1-oxa-4,8-diazaspiro[4.5]decan-8-yl)methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne
CID 161108277
4-acetamidobenzenesulfonyl chloride;2-aminoethanol;1-[4-(ethylamino)phenyl]sulfonylpiperidin-4-one;N-[4-(1-oxa-4,8-diazaspiro[4.5]decan-8-ylsulfonyl)phenyl]acetamide;piperidin-4-one;hydrochloride
CID 159866529
4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne
CID 160663355
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
4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
ethane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one
CID 143985261
8-(4-bromophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 59565094
docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 161471298
8-[(4-propan-2-ylphenyl)methyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 58245068
4,4-difluoro-1-(4-propan-2-ylphenyl)sulfonylpiperidine
CID 178050421
4-acetylbenzenesulfonyl chloride;8-(4-acetylphenyl)sulfonyl-4-benzyl-1,4,8-triazaspiro[4.5]decan-3-one;1-(4-acetylphenyl)sulfonylpiperidin-4-one;8-(4-acetylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one;dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;hexahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne;hexahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65-tritriacontayne
CID 157465673

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride?
The IUPAC name of 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride (CID 157106164) is 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride.
What is the SMILES notation for 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride?
The canonical SMILES for 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride is C#CC#CC#CC.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)Cl)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCCO3)cc1.CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C(C)C)cc2)cc1.Cl.O=C1CCNCC1.
What is the InChIKey of 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride?
The InChIKey is BXTBLEQSWJNRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S2.C16H24N2O3S.C14H19NO3S.2C9H11ClO2S.C7H4.C5H9NO.ClH/c1-19(2)21-5-9-23(10-6-21)33(28,29)26-15-13-25(14-16-26)27(17-18-32-25)34(30,31)24-11-7-22(8-12-24)20(3)4;1-13(2)14-3-5-15(6-4-14)22(19,20)18-10-7-16(8-11-18)17-9-12-21-16;1-11(2)12-3-5-14(6-4-12)19(17,18)15-9-7-13(16)8-10-15;2*1-7(2)8-3-5-9(6-4-8)13(10,11)12;1-3-5-7-6-4-2;7-5-1-3-6-4-2-5;/h5-12,19-20H,13-18H2,1-4H3;3-6,13,17H,7-12H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*3-7H,1-2H3;1H,2H3;6H,1-4H2;1H.
What are the key properties of 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride?
4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride has a molecular weight of 1773.63 g/mol, XLogP of 14.69, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[(4-propan-2-ylphenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;hepta-1,3,5-triyne;piperidin-4-one;bis(4-propan-2-ylbenzenesulfonyl chloride);8-(4-propan-2-ylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane;1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-one;hydrochloride is sourced from PubChem (CID 157106164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).