13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

C34H43N3O5S2 — CID 162650487

IUPAC13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H43N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3
InChIKeyOQYYBHWJSPRNCP-UHFFFAOYSA-N
MW637.87 g/mol
LogP5.69
Rot. Bonds7

About 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene

13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (PubChem CID 162650487) has the molecular formula C34H43N3O5S2 and a molecular weight of 637.87 g/mol. Its IUPAC name is 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
PubChem CID162650487
Molecular FormulaC34H43N3O5S2
Molecular Weight637.87 g/mol
Exact Mass637.26
IUPAC Name13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
SMILESC=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C34H43N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3
InChIKeyOQYYBHWJSPRNCP-UHFFFAOYSA-N
XLogP5.69
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.87
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The IUPAC name of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (CID 162650487) is 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(OCC3CCCCC3)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
The InChIKey is OQYYBHWJSPRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5S2/c1-26-9-13-33(14-10-26)43(38,39)36-19-17-30-21-32(42-25-29-7-5-4-6-8-29)22-31(35-30)18-20-37(24-28(3)23-36)44(40,41)34-15-11-27(2)12-16-34/h9-16,21-22,29H,3-8,17-20,23-25H2,1-2H3.
What are the key properties of 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene has a molecular weight of 637.87 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclohexylmethoxy)-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 162650487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).