[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

C33H26ClF3N2O5S2 — CID 76562897

About [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (PubChem CID 76562897) has the molecular formula C33H26ClF3N2O5S2 and a molecular weight of 687.16 g/mol. Its IUPAC name is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
• PubChem CID: 76562897
• Molecular Formula: C33H26ClF3N2O5S2
• Molecular Weight: 687.16 g/mol
• Exact Mass: 686.09
• IUPAC Name: [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
• SMILES: CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C33H26ClF3N2O5S2/c1-3-39-29-14-8-21(31(40)25-7-5-4-6-20(25)2)18-26(29)27-19-22(9-15-30(27)39)32(41)28(38-44-46(42,43)33(35,36)37)16-17-45-24-12-10-23(34)11-13-24/h4-15,18-19H,3,16-17H2,1-2H3
• InChIKey: GLMGOCAQQPNVNV-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 94.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.16
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The IUPAC name of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (CID 76562897) is [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.

What is the SMILES notation for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The canonical SMILES for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

The InChIKey is GLMGOCAQQPNVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3N2O5S2/c1-3-39-29-14-8-21(31(40)25-7-5-4-6-20(25)2)18-26(29)27-19-22(9-15-30(27)39)32(41)28(38-44-46(42,43)33(35,36)37)16-17-45-24-12-10-23(34)11-13-24/h4-15,18-19H,3,16-17H2,1-2H3.

What are the key properties of [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?

[[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate has a molecular weight of 687.16 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 76562897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).