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

C47H74N6O10S2 — CID 162065428

IUPACtert-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
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C(=O)OC(C)(C)C)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCNCC3)cc1
InChIInChI=1S/C26H41N3O6S.C21H33N3O4S/c1-20(30)21-10-12-23(13-11-21)36(32,33)29-22(9-7-8-16-27(5)6)19-34-26(29)14-17-28(18-15-26)24(31)35-25(2,3)4;1-17(25)18-7-9-20(10-8-18)29(26,27)24-19(6-4-5-15-23(2)3)16-28-21(24)11-13-22-14-12-21/h10-13,22H,7-9,14-19H2,1-6H3;7-10,19,22H,4-6,11-16H2,1-3H3
InChIKeyZAJXBQUTLNMCBQ-UHFFFAOYSA-N
MW947.27 g/mol
LogP5.83
Rot. Bonds16

About 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

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 (PubChem CID 162065428) has the molecular formula C47H74N6O10S2 and a molecular weight of 947.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162065428
Molecular FormulaC47H74N6O10S2
Molecular Weight947.27 g/mol
Exact Mass946.49
IUPAC Nametert-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
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C(=O)OC(C)(C)C)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCNCC3)cc1
InChIInChI=1S/C26H41N3O6S.C21H33N3O4S/c1-20(30)21-10-12-23(13-11-21)36(32,33)29-22(9-7-8-16-27(5)6)19-34-26(29)14-17-28(18-15-26)24(31)35-25(2,3)4;1-17(25)18-7-9-20(10-8-18)29(26,27)24-19(6-4-5-15-23(2)3)16-28-21(24)11-13-22-14-12-21/h10-13,22H,7-9,14-19H2,1-6H3;7-10,19,22H,4-6,11-16H2,1-3H3
InChIKeyZAJXBQUTLNMCBQ-UHFFFAOYSA-N
XLogP5.83
TPSA175.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.27
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 52918623
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
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
tert-butyl (2R,3S)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336884
tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336887
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-benzyl-4-(dimethylamino)piperidine-1-carboxylate
CID 170993454
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[[methyl-[4-(phenylsulfamoyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 118720901

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C(=O)OC(C)(C)C)CC3)cc1.CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCNCC3)cc1.
What is the InChIKey of 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?
The InChIKey is ZAJXBQUTLNMCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O6S.C21H33N3O4S/c1-20(30)21-10-12-23(13-11-21)36(32,33)29-22(9-7-8-16-27(5)6)19-34-26(29)14-17-28(18-15-26)24(31)35-25(2,3)4;1-17(25)18-7-9-20(10-8-18)29(26,27)24-19(6-4-5-15-23(2)3)16-28-21(24)11-13-22-14-12-21/h10-13,22H,7-9,14-19H2,1-6H3;7-10,19,22H,4-6,11-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 947.27 g/mol, XLogP of 5.83, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162065428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).