(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

C48H38N2O6S2 — CID 177465145

IUPAC(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
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4/c(c3C2)=c2\c(oc3ccccc23)=c2\cc(C)c3c(\c2=c2\c=4oc4ccccc24)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C48H38N2O6S2/c1-27-13-17-31(18-14-27)57(51,52)49-23-37-29(3)21-35-43(39(37)25-49)45-33-9-5-7-11-41(33)56-48(45)36-22-30(4)38-24-50(58(53,54)32-19-15-28(2)16-20-32)26-40(38)44(36)46-34-10-6-8-12-42(34)55-47(35)46/h5-22H,23-26H2,1-4H3/b45-43+,46-44+,47-35+,48-36+
InChIKeyNRWRXMGHUCGYPI-JZRUWMDRSA-N
MW802.97 g/mol
LogP9.28
Rot. Bonds4

About (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

(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 (PubChem CID 177465145) has the molecular formula C48H38N2O6S2 and a molecular weight of 802.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177465145
Molecular FormulaC48H38N2O6S2
Molecular Weight802.97 g/mol
Exact Mass802.22
IUPAC Name(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
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4/c(c3C2)=c2\c(oc3ccccc23)=c2\cc(C)c3c(\c2=c2\c=4oc4ccccc24)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C48H38N2O6S2/c1-27-13-17-31(18-14-27)57(51,52)49-23-37-29(3)21-35-43(39(37)25-49)45-33-9-5-7-11-41(33)56-48(45)36-22-30(4)38-24-50(58(53,54)32-19-15-28(2)16-20-32)26-40(38)44(36)46-34-10-6-8-12-42(34)55-47(35)46/h5-22H,23-26H2,1-4H3/b45-43+,46-44+,47-35+,48-36+
InChIKeyNRWRXMGHUCGYPI-JZRUWMDRSA-N
XLogP9.28
TPSA101.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.97
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-methylphenyl)sulfonyl-1,3-diphenyl-4,6-dihydrofuro[3,4-c]pyrrole
CID 132990624
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
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
4-iodo-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole
CID 102187535
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
[3-iodo-5-(4-methylphenyl)sulfonyl-4,6-dihydrofuro[3,4-c]pyrrol-1-yl]-trimethylsilane
CID 122203613
N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814893
3-(4-methylphenyl)sulfonyl-6-phenyl-2,4-dihydro-1H-benzo[f]isoquinoline
CID 102289711
2-(4-methylphenyl)sulfonyl-5,6-diphenyl-1,3-dihydroisoindole
CID 134951286
4-methyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3-dihydropyrrolo[3,4-c]pyridine
CID 102380568
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(S(=O)(=O)N2Cc3c(C)cc4/c(c3C2)=c2\c(oc3ccccc23)=c2\cc(C)c3c(\c2=c2\c=4oc4ccccc24)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of (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?
The InChIKey is NRWRXMGHUCGYPI-JZRUWMDRSA-N. The full InChI is InChI=1S/C48H38N2O6S2/c1-27-13-17-31(18-14-27)57(51,52)49-23-37-29(3)21-35-43(39(37)25-49)45-33-9-5-7-11-41(33)56-48(45)36-22-30(4)38-24-50(58(53,54)32-19-15-28(2)16-20-32)26-40(38)44(36)46-34-10-6-8-12-42(34)55-47(35)46/h5-22H,23-26H2,1-4H3/b45-43+,46-44+,47-35+,48-36+.
What are the key properties of (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?
(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 has a molecular weight of 802.97 g/mol, XLogP of 9.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177465145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).