6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

C26H22N2O4S2 — CID 58411272

IUPAC6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCn1c(S(C)(=O)=O)cc2c3ccc4c(ccc5c4ccc4c5cc(S(C)(=O)=O)n4C)c3ccc21
InChIInChI=1S/C26H22N2O4S2/c1-27-23-11-9-17-15-6-8-20-18(10-12-24-22(20)14-26(28(24)2)34(4,31)32)16(15)5-7-19(17)21(23)13-25(27)33(3,29)30/h5-14H,1-4H3
InChIKeyWGJZUYIHRDWIPR-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.94
Rot. Bonds2

About 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene

6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (PubChem CID 58411272) has the molecular formula C26H22N2O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.

Molecular Properties

Compound Name6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
PubChem CID58411272
Molecular FormulaC26H22N2O4S2
Molecular Weight490.61 g/mol
Exact Mass490.10
IUPAC Name6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
SMILESCn1c(S(C)(=O)=O)cc2c3ccc4c(ccc5c4ccc4c5cc(S(C)(=O)=O)n4C)c3ccc21
InChIInChI=1S/C26H22N2O4S2/c1-27-23-11-9-17-15-6-8-20-18(10-12-24-22(20)14-26(28(24)2)34(4,31)32)16(15)5-7-19(17)21(23)13-25(27)33(3,29)30/h5-14H,1-4H3
InChIKeyWGJZUYIHRDWIPR-UHFFFAOYSA-N
XLogP4.94
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The IUPAC name of 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene (CID 58411272) is 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene.
What is the SMILES notation for 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The canonical SMILES for 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is Cn1c(S(C)(=O)=O)cc2c3ccc4c(ccc5c4ccc4c5cc(S(C)(=O)=O)n4C)c3ccc21.
What is the InChIKey of 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
The InChIKey is WGJZUYIHRDWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S2/c1-27-23-11-9-17-15-6-8-20-18(10-12-24-22(20)14-26(28(24)2)34(4,31)32)16(15)5-7-19(17)21(23)13-25(27)33(3,29)30/h5-14H,1-4H3.
What are the key properties of 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene?
6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene has a molecular weight of 490.61 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-dimethyl-7,19-bis(methylsulfonyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene is sourced from PubChem (CID 58411272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).