7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione

C32H34N4O5S — CID 118630152

IUPAC7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione
SMILESCCOC1=C2C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C(C)C)C2n2c(=O)n(-c3ccccc3)c(=O)n2C1
InChIInChI=1S/C32H34N4O5S/c1-5-41-26-20-33-31(37)34(24-14-10-7-11-15-24)32(38)35(33)30-27(26)29(23-12-8-6-9-13-23)36(28(30)21(2)3)42(39,40)25-18-16-22(4)17-19-25/h6-19,21,28-30H,5,20H2,1-4H3
InChIKeyICBFGOJXNQRRRD-UHFFFAOYSA-N
MW586.71 g/mol
LogP4.42
Rot. Bonds7

About 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione

7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione (PubChem CID 118630152) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione.

Molecular Properties

Compound Name7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione
PubChem CID118630152
Molecular FormulaC32H34N4O5S
Molecular Weight586.71 g/mol
Exact Mass586.22
IUPAC Name7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione
SMILESCCOC1=C2C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C(C)C)C2n2c(=O)n(-c3ccccc3)c(=O)n2C1
InChIInChI=1S/C32H34N4O5S/c1-5-41-26-20-33-31(37)34(24-14-10-7-11-15-24)32(38)35(33)30-27(26)29(23-12-8-6-9-13-23)36(28(30)21(2)3)42(39,40)25-18-16-22(4)17-19-25/h6-19,21,28-30H,5,20H2,1-4H3
InChIKeyICBFGOJXNQRRRD-UHFFFAOYSA-N
XLogP4.42
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione?
The IUPAC name of 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione (CID 118630152) is 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione.
What is the SMILES notation for 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione?
The canonical SMILES for 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione is CCOC1=C2C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(C(C)C)C2n2c(=O)n(-c3ccccc3)c(=O)n2C1.
What is the InChIKey of 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione?
The InChIKey is ICBFGOJXNQRRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-5-41-26-20-33-31(37)34(24-14-10-7-11-15-24)32(38)35(33)30-27(26)29(23-12-8-6-9-13-23)36(28(30)21(2)3)42(39,40)25-18-16-22(4)17-19-25/h6-19,21,28-30H,5,20H2,1-4H3.
What are the key properties of 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione?
7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione has a molecular weight of 586.71 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-(4-methylphenyl)sulfonyl-5,11-diphenyl-3-propan-2-yl-1,4,9,11-tetrazatricyclo[7.3.0.02,6]dodec-6-ene-10,12-dione is sourced from PubChem (CID 118630152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).