8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene

C44H38N2O4S2 — CID 134837849

IUPAC8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5cccc(c5)c5c6c(c(C)cc5c5cccc(c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C44H38N2O4S2/c1-27-11-15-35(16-12-27)51(47,48)45-23-39-29(3)19-37-31-7-6-10-34(22-31)44-38(32-8-5-9-33(21-32)43(37)41(39)25-45)20-30(4)40-24-46(26-42(40)44)52(49,50)36-17-13-28(2)14-18-36/h5-22H,23-26H2,1-4H3
InChIKeyGHLVNJZJBLMXHY-UHFFFAOYSA-N
MW722.93 g/mol
LogP9.50
Rot. Bonds4

About 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene

8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene (PubChem CID 134837849) has the molecular formula C44H38N2O4S2 and a molecular weight of 722.93 g/mol. Its IUPAC name is 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene.

Molecular Properties

Compound Name8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene
PubChem CID134837849
Molecular FormulaC44H38N2O4S2
Molecular Weight722.93 g/mol
Exact Mass722.23
IUPAC Name8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5cccc(c5)c5c6c(c(C)cc5c5cccc(c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C44H38N2O4S2/c1-27-11-15-35(16-12-27)51(47,48)45-23-39-29(3)19-37-31-7-6-10-34(22-31)44-38(32-8-5-9-33(21-32)43(37)41(39)25-45)20-30(4)40-24-46(26-42(40)44)52(49,50)36-17-13-28(2)14-18-36/h5-22H,23-26H2,1-4H3
InChIKeyGHLVNJZJBLMXHY-UHFFFAOYSA-N
XLogP9.50
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.93
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene?
The IUPAC name of 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene (CID 134837849) is 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene.
What is the SMILES notation for 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene?
The canonical SMILES for 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene is Cc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5cccc(c5)c5c6c(c(C)cc5c5cccc(c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1.
What is the InChIKey of 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene?
The InChIKey is GHLVNJZJBLMXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N2O4S2/c1-27-11-15-35(16-12-27)51(47,48)45-23-39-29(3)19-37-31-7-6-10-34(22-31)44-38(32-8-5-9-33(21-32)43(37)41(39)25-45)20-30(4)40-24-46(26-42(40)44)52(49,50)36-17-13-28(2)14-18-36/h5-22H,23-26H2,1-4H3.
What are the key properties of 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene?
8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene has a molecular weight of 722.93 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-5,19-bis-(4-methylphenyl)sulfonyl-5,19-diazaheptacyclo[23.3.1.111,15.02,10.03,7.016,24.017,21]triaconta-1(28),2(10),3(7),8,11(30),12,14,16(24),17(21),22,25(29),26-dodecaene is sourced from PubChem (CID 134837849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).