tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene

C136H122N10O16S6 — CID 159260027

IUPACtetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene
SMILESCCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCc1ccc(CCCS(C)(=O)=O)cc1.CS(=O)(=O)CCCCCc1ccccc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
InChIInChI=1S/4C22H12N2O.2C12H19NO4S2.2C12H18O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;2*1-3-13-19(16,17)12-8-6-11(7-9-12)5-4-10-18(2,14)15;1-15(13,14)11-7-3-6-10-12-8-4-2-5-9-12;1-3-11-6-8-12(9-7-11)5-4-10-15(2,13)14/h4*1-12H;2*6-9,13H,3-5,10H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;6-9H,3-5,10H2,1-2H3
InChIKeyKWJRAEZZBQJCDR-UHFFFAOYSA-N
MW2344.93 g/mol
LogP25.57
Rot. Bonds25

About tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene

tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene (PubChem CID 159260027) has the molecular formula C136H122N10O16S6 and a molecular weight of 2344.93 g/mol. Its IUPAC name is tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene.

Molecular Properties

Compound Nametetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene
PubChem CID159260027
Molecular FormulaC136H122N10O16S6
Molecular Weight2344.93 g/mol
Exact Mass2342.74
IUPAC Nametetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene
SMILESCCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCc1ccc(CCCS(C)(=O)=O)cc1.CS(=O)(=O)CCCCCc1ccccc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
InChIInChI=1S/4C22H12N2O.2C12H19NO4S2.2C12H18O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;2*1-3-13-19(16,17)12-8-6-11(7-9-12)5-4-10-18(2,14)15;1-15(13,14)11-7-3-6-10-12-8-4-2-5-9-12;1-3-11-6-8-12(9-7-11)5-4-10-15(2,13)14/h4*1-12H;2*6-9,13H,3-5,10H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;6-9H,3-5,10H2,1-2H3
InChIKeyKWJRAEZZBQJCDR-UHFFFAOYSA-N
XLogP25.57
TPSA366.38 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002344.93
LogP ≤ 525.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene with MolForge

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Related Compounds

7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one
CID 159341668
tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)
CID 157259073
7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 160610388
N-tert-butyl-N-(3,5-dimethylphenyl)methanesulfonamide;pentakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene);N-ethyl-N-phenylmethanesulfonamide
CID 160911811
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
CID 155401312
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
4-[2-(benzylsulfonylamino)ethyl]-N-ethylbenzenesulfonamide
CID 112507244
21,48-dibromo-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione
CID 59006110
17-(hexylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 132556769
21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
CID 59006109

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene?
The IUPAC name of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene (CID 159260027) is tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene.
What is the SMILES notation for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene?
The canonical SMILES for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene is CCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCNS(=O)(=O)c1ccc(CCCS(C)(=O)=O)cc1.CCc1ccc(CCCS(C)(=O)=O)cc1.CS(=O)(=O)CCCCCc1ccccc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.
What is the InChIKey of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene?
The InChIKey is KWJRAEZZBQJCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H12N2O.2C12H19NO4S2.2C12H18O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;2*1-3-13-19(16,17)12-8-6-11(7-9-12)5-4-10-18(2,14)15;1-15(13,14)11-7-3-6-10-12-8-4-2-5-9-12;1-3-11-6-8-12(9-7-11)5-4-10-15(2,13)14/h4*1-12H;2*6-9,13H,3-5,10H2,1-2H3;2,4-5,8-9H,3,6-7,10-11H2,1H3;6-9H,3-5,10H2,1-2H3.
What are the key properties of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene?
tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene has a molecular weight of 2344.93 g/mol, XLogP of 25.57, 25 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene is sourced from PubChem (CID 159260027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).