8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene

C52H42N2O4S2 — CID 134837848

IUPAC8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6ccc(cc6c5)c5c6c(c(C)cc5c5ccc7ccc(cc7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C52H42N2O4S2/c1-31-5-17-43(18-6-31)59(55,56)53-27-47-33(3)21-45-37-13-9-36-12-16-40(26-42(36)23-37)52-46(38-14-10-35-11-15-39(25-41(35)24-38)51(45)49(47)29-53)22-34(4)48-28-54(30-50(48)52)60(57,58)44-19-7-32(2)8-20-44/h5-26H,27-30H2,1-4H3
InChIKeyLLUYYQJLVVRMMX-UHFFFAOYSA-N
MW823.05 g/mol
LogP11.81
Rot. Bonds4

About 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene

8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene (PubChem CID 134837848) has the molecular formula C52H42N2O4S2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene.

Molecular Properties

Compound Name8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
PubChem CID134837848
Molecular FormulaC52H42N2O4S2
Molecular Weight823.05 g/mol
Exact Mass822.26
IUPAC Name8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6ccc(cc6c5)c5c6c(c(C)cc5c5ccc7ccc(cc7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C52H42N2O4S2/c1-31-5-17-43(18-6-31)59(55,56)53-27-47-33(3)21-45-37-13-9-36-12-16-40(26-42(36)23-37)52-46(38-14-10-35-11-15-39(25-41(35)24-38)51(45)49(47)29-53)22-34(4)48-28-54(30-50(48)52)60(57,58)44-19-7-32(2)8-20-44/h5-26H,27-30H2,1-4H3
InChIKeyLLUYYQJLVVRMMX-UHFFFAOYSA-N
XLogP11.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene with MolForge

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Related Compounds

4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-ol
CID 25259017
7,8-dimethyl-2-(4-methylphenyl)sulfonyl-4,5-diphenyl-1,3-dihydrobenzo[e]isoindole
CID 138964199
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
10,23,28,34-tetrakis-(4-methylphenyl)sulfonyl-10,23,28,34-tetrazaheptacyclo[17.7.3.36,14.13,25.14,8.112,16.117,21]hexatriaconta-1,3(30),4(36),5,7,12,14,16(32),17(31),18,20,25-dodecaene
CID 100934368
(1Z,10E,19Z,28E)-8,26-dimethyl-5,23-bis-(4-methylphenyl)sulfonyl-12,30-dioxa-5,23-diazanonacyclo[27.7.0.02,10.03,7.011,19.013,18.020,28.021,25.031,36]hexatriaconta-1,3(7),8,10,13,15,17,19,21(25),26,28,31,33,35-tetradecaene
CID 177465145
5-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-4-ol
CID 11289669
3-methyl-4-[4-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 102578903
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
6-bromo-4-methoxy-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 19358371
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene
CID 134837852
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520

Frequently Asked Questions

What is the IUPAC name of 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene?
The IUPAC name of 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene (CID 134837848) is 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene.
What is the SMILES notation for 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene?
The canonical SMILES for 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene is Cc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6ccc(cc6c5)c5c6c(c(C)cc5c5ccc7ccc(cc7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1.
What is the InChIKey of 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene?
The InChIKey is LLUYYQJLVVRMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2O4S2/c1-31-5-17-43(18-6-31)59(55,56)53-27-47-33(3)21-45-37-13-9-36-12-16-40(26-42(36)23-37)52-46(38-14-10-35-11-15-39(25-41(35)24-38)51(45)49(47)29-53)22-34(4)48-28-54(30-50(48)52)60(57,58)44-19-7-32(2)8-20-44/h5-26H,27-30H2,1-4H3.
What are the key properties of 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene?
8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene has a molecular weight of 823.05 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,24-dimethyl-5,21-bis-(4-methylphenyl)sulfonyl-5,21-diazanonacyclo[25.5.3.311,17.02,10.03,7.018,26.019,23.030,34.014,37]octatriaconta-1(33),2(10),3(7),8,11(38),12,14(37),15,17(36),18(26),19(23),24,27(35),28,30(34),31-hexadecaene is sourced from PubChem (CID 134837848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).