[[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate

C33H26ClF3N2O4S2 — CID 123741579

About [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate

[[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate (PubChem CID 123741579) has the molecular formula C33H26ClF3N2O4S2 and a molecular weight of 671.16 g/mol. Its IUPAC name is [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate.

Molecular Properties

• Compound Name: [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate
• PubChem CID: 123741579
• Molecular Formula: C33H26ClF3N2O4S2
• Molecular Weight: 671.16 g/mol
• Exact Mass: 670.10
• IUPAC Name: [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate
• SMILES: CCn1c2ccc(C(=O)/C(=C/CSc3ccc(Cl)cc3)NOS(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3C)ccc21
• InChI: InChI=1S/C33H26ClF3N2O4S2/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(38-43-45(42)33(35,36)37)16-17-44-24-12-10-23(34)11-13-24/h4-16,18-19,38H,3,17H2,1-2H3/b28-16-
• InChIKey: YDCOMNUUEHJYTR-NTFVMDSBSA-N
• XLogP: 8.57
• TPSA: 77.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.16
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate?

The IUPAC name of [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate (CID 123741579) is [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate.

What is the SMILES notation for [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate?

The canonical SMILES for [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate is CCn1c2ccc(C(=O)/C(=C/CSc3ccc(Cl)cc3)NOS(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3C)ccc21.

What is the InChIKey of [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate?

The InChIKey is YDCOMNUUEHJYTR-NTFVMDSBSA-N. The full InChI is InChI=1S/C33H26ClF3N2O4S2/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(38-43-45(42)33(35,36)37)16-17-44-24-12-10-23(34)11-13-24/h4-16,18-19,38H,3,17H2,1-2H3/b28-16-.

What are the key properties of [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate?

[[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate has a molecular weight of 671.16 g/mol, XLogP of 8.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(Z)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobut-2-en-2-yl]amino] trifluoromethanesulfinate is sourced from PubChem (CID 123741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).