2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene

C33H31Cl2NO2S — CID 56934699

IUPAC2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=C4CCCCC4)C34C(C2)C4(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H31Cl2NO2S/c1-22-7-17-29(18-8-22)39(37,38)36-20-26-19-30(23-5-3-2-4-6-23)33(26)31(21-36)32(33,24-9-13-27(34)14-10-24)25-11-15-28(35)16-12-25/h7-19,31H,2-6,20-21H2,1H3
InChIKeyARCUUVNSNUNIBO-UHFFFAOYSA-N
MW576.59 g/mol
LogP8.11
Rot. Bonds4

About 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene

2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene (PubChem CID 56934699) has the molecular formula C33H31Cl2NO2S and a molecular weight of 576.59 g/mol. Its IUPAC name is 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene.

Molecular Properties

Compound Name2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene
PubChem CID56934699
Molecular FormulaC33H31Cl2NO2S
Molecular Weight576.59 g/mol
Exact Mass575.15
IUPAC Name2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene
SMILESCc1ccc(S(=O)(=O)N2CC3=CC(=C4CCCCC4)C34C(C2)C4(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H31Cl2NO2S/c1-22-7-17-29(18-8-22)39(37,38)36-20-26-19-30(23-5-3-2-4-6-23)33(26)31(21-36)32(33,24-9-13-27(34)14-10-24)25-11-15-28(35)16-12-25/h7-19,31H,2-6,20-21H2,1H3
InChIKeyARCUUVNSNUNIBO-UHFFFAOYSA-N
XLogP8.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.59
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene?
The IUPAC name of 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene (CID 56934699) is 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene.
What is the SMILES notation for 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene?
The canonical SMILES for 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene is Cc1ccc(S(=O)(=O)N2CC3=CC(=C4CCCCC4)C34C(C2)C4(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene?
The InChIKey is ARCUUVNSNUNIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2NO2S/c1-22-7-17-29(18-8-22)39(37,38)36-20-26-19-30(23-5-3-2-4-6-23)33(26)31(21-36)32(33,24-9-13-27(34)14-10-24)25-11-15-28(35)16-12-25/h7-19,31H,2-6,20-21H2,1H3.
What are the key properties of 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene?
2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene has a molecular weight of 576.59 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-chlorophenyl)-9-cyclohexylidene-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.2.0.01,3]non-7-ene is sourced from PubChem (CID 56934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).