[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C35H24ClF9N2O5S2 — CID 88578163

IUPAC[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C35H24ClF9N2O5S2/c1-2-47-28-14-8-21(30(48)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)47)31(49)27(16-17-53-24-12-10-23(36)11-13-24)46-52-54(50,51)35(44,45)33(39,40)32(37,38)34(41,42)43/h3-15,18-19H,2,16-17H2,1H3/b46-27+
InChIKeyYIVIQYULWZFMSI-FMBFATOISA-N
MW823.15 g/mol
LogP10.19
Rot. Bonds14

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

[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 88578163) has the molecular formula C35H24ClF9N2O5S2 and a molecular weight of 823.15 g/mol. Its IUPAC name is [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID88578163
Molecular FormulaC35H24ClF9N2O5S2
Molecular Weight823.15 g/mol
Exact Mass822.07
IUPAC Name[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C35H24ClF9N2O5S2/c1-2-47-28-14-8-21(30(48)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)47)31(49)27(16-17-53-24-12-10-23(36)11-13-24)46-52-54(50,51)35(44,45)33(39,40)32(37,38)34(41,42)43/h3-15,18-19H,2,16-17H2,1H3/b46-27+
InChIKeyYIVIQYULWZFMSI-FMBFATOISA-N
XLogP10.19
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.15
LogP ≤ 510.19
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': 'Perfluorinated_chain', '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 [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 88578163) is [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21.
What is the InChIKey of [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is YIVIQYULWZFMSI-FMBFATOISA-N. The full InChI is InChI=1S/C35H24ClF9N2O5S2/c1-2-47-28-14-8-21(30(48)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)47)31(49)27(16-17-53-24-12-10-23(36)11-13-24)46-52-54(50,51)35(44,45)33(39,40)32(37,38)34(41,42)43/h3-15,18-19H,2,16-17H2,1H3/b46-27+.
What are the key properties of [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 823.15 g/mol, XLogP of 10.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 88578163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).