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

C29H35N3O5S2 — CID 162665013

IUPAC13-ethoxy-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(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C29H35N3O5S2/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3
InChIKeyHIYNAGAAIAUADH-UHFFFAOYSA-N
MW569.75 g/mol
LogP4.13
Rot. Bonds6

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

13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (PubChem CID 162665013) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is 13-ethoxy-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-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene
PubChem CID162665013
Molecular FormulaC29H35N3O5S2
Molecular Weight569.75 g/mol
Exact Mass569.20
IUPAC Name13-ethoxy-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(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C29H35N3O5S2/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3
InChIKeyHIYNAGAAIAUADH-UHFFFAOYSA-N
XLogP4.13
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.75
LogP ≤ 54.13
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-ethoxy-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-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene (CID 162665013) is 13-ethoxy-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-ethoxy-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-ethoxy-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(OCC)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 13-ethoxy-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 HIYNAGAAIAUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c1-5-37-27-18-25-14-16-31(38(33,34)28-10-6-22(2)7-11-28)20-24(4)21-32(17-15-26(19-27)30-25)39(35,36)29-12-8-23(3)9-13-29/h6-13,18-19H,4-5,14-17,20-21H2,1-3H3.
What are the key properties of 13-ethoxy-6-methylidene-4,8-bis-(4-methylphenyl)sulfonyl-4,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-triene?
13-ethoxy-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 569.75 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethoxy-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 162665013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).