[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

C32H24ClF3N2O5S2 — CID 76562936

IUPAC[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
SMILESCCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C32H24ClF3N2O5S2/c1-2-38-28-14-8-21(30(39)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)38)31(40)27(37-43-45(41,42)32(34,35)36)16-17-44-24-12-10-23(33)11-13-24/h3-15,18-19H,2,16-17H2,1H3
InChIKeyBUCGAFMPHWWLRG-UHFFFAOYSA-N
MW673.13 g/mol
LogP8.29
Rot. Bonds11

About [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate

[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (PubChem CID 76562936) has the molecular formula C32H24ClF3N2O5S2 and a molecular weight of 673.13 g/mol. Its IUPAC name is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
PubChem CID76562936
Molecular FormulaC32H24ClF3N2O5S2
Molecular Weight673.13 g/mol
Exact Mass672.08
IUPAC Name[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
SMILESCCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C32H24ClF3N2O5S2/c1-2-38-28-14-8-21(30(39)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)38)31(40)27(37-43-45(41,42)32(34,35)36)16-17-44-24-12-10-23(33)11-13-24/h3-15,18-19H,2,16-17H2,1H3
InChIKeyBUCGAFMPHWWLRG-UHFFFAOYSA-N
XLogP8.29
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.13
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]indole-5-carboxamide
CID 130432673
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432742
2-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-(2-fluoroethyl)indole-5-carboxamide
CID 130432898
6-chloro-9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
CID 137399843
2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 166631669
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549501
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549512
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549571
[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate
CID 57549601
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 2,2,2-trifluoroacetate
CID 57549606
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate
CID 57549612
2-(3-Aminophenyl)sulfonyl-1-[3-(2-fluorophenyl)-1-[(2-fluorophenyl)methyl]-5-methylindol-2-yl]ethanone
CID 58132255

Frequently Asked Questions

What is the IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate (CID 76562936) is [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is CCn1c2ccc(C(=O)C(CCSc3ccc(Cl)cc3)=NOS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?
The InChIKey is BUCGAFMPHWWLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF3N2O5S2/c1-2-38-28-14-8-21(30(39)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)38)31(40)27(37-43-45(41,42)32(34,35)36)16-17-44-24-12-10-23(33)11-13-24/h3-15,18-19H,2,16-17H2,1H3.
What are the key properties of [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate?
[[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate has a molecular weight of 673.13 g/mol, XLogP of 8.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 76562936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).