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

C162H136N12O16S5 — CID 160911811

IUPACN-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
SMILESCCN(c1ccccc1)S(C)(=O)=O.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.Cc1cc(C)cc(N(C(C)(C)C)S(C)(=O)=O)c1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.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/5C22H12N2O.C13H21NO2S.C10H14O3S.2C10H14O2S.C9H13NO2S/c5*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;1-10-7-11(2)9-12(8-10)14(13(3,4)5)17(6,15)16;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12;1-3-10(13(2,11)12)9-7-5-4-6-8-9/h5*1-12H;7-9H,1-6H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3;4-8H,3H2,1-2H3
InChIKeySQWQSGMYFZUNJP-UHFFFAOYSA-N
MW2667.27 g/mol
LogP33.28
Rot. Bonds15

About 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

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 (PubChem CID 160911811) has the molecular formula C162H136N12O16S5 and a molecular weight of 2667.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID160911811
Molecular FormulaC162H136N12O16S5
Molecular Weight2667.27 g/mol
Exact Mass2664.88
IUPAC NameN-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
SMILESCCN(c1ccccc1)S(C)(=O)=O.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.Cc1cc(C)cc(N(C(C)(C)C)S(C)(=O)=O)c1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.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/5C22H12N2O.C13H21NO2S.C10H14O3S.2C10H14O2S.C9H13NO2S/c5*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;1-10-7-11(2)9-12(8-10)14(13(3,4)5)17(6,15)16;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12;1-3-10(13(2,11)12)9-7-5-4-6-8-9/h5*1-12H;7-9H,1-6H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3;4-8H,3H2,1-2H3
InChIKeySQWQSGMYFZUNJP-UHFFFAOYSA-N
XLogP33.28
TPSA358.26 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.27
LogP ≤ 533.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
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
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
9-methoxy-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 140586831
N-[3-(4-ethoxyphenyl)imidazo[4,5-b]pyridin-6-yl]-N-[(4-ethylphenyl)methyl]methanesulfonamide
CID 42602700
(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
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
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
19-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 21125027
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
14-ethyl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122533720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(c1ccccc1)S(C)(=O)=O.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.Cc1cc(C)cc(N(C(C)(C)C)S(C)(=O)=O)c1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.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 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?
The InChIKey is SQWQSGMYFZUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/5C22H12N2O.C13H21NO2S.C10H14O3S.2C10H14O2S.C9H13NO2S/c5*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;1-10-7-11(2)9-12(8-10)14(13(3,4)5)17(6,15)16;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12;1-3-10(13(2,11)12)9-7-5-4-6-8-9/h5*1-12H;7-9H,1-6H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3;4-8H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2667.27 g/mol, XLogP of 33.28, 15 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160911811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).