(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide

C22H17FINO2S — CID 154594138

IUPAC(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(I)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FINO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-9-19(23)10-8-18)15-6-17-4-11-20(24)12-5-17/h2-15H,1H3/b15-6+,25-22+
InChIKeyIGVAUKWYRUTOLY-UPWIAWBISA-N
MW505.35 g/mol
LogP5.63
Rot. Bonds5

About (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide

(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide (PubChem CID 154594138) has the molecular formula C22H17FINO2S and a molecular weight of 505.35 g/mol. Its IUPAC name is (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
PubChem CID154594138
Molecular FormulaC22H17FINO2S
Molecular Weight505.35 g/mol
Exact Mass505.00
IUPAC Name(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(I)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H17FINO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-9-19(23)10-8-18)15-6-17-4-11-20(24)12-5-17/h2-15H,1H3/b15-6+,25-22+
InChIKeyIGVAUKWYRUTOLY-UPWIAWBISA-N
XLogP5.63
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(E)-1,3-bis(4-bromophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594169
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
(NZ)-N-[(4-fluorophenyl)-[methyl(diphenyl)silyl]methylidene]-4-methylbenzenesulfonamide
CID 164665321
ethyl (E,2Z)-4-(4-methylphenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 139201593
(NZ)-4-methyl-N-[(E)-3-naphthalen-1-yl-1-phenylprop-2-enylidene]benzenesulfonamide
CID 139236527
methyl (E,4E)-4-(4-cyanophenyl)-4-(4-methylphenyl)sulfonyliminobut-2-enoate
CID 135071488
ethyl (E,2Z)-4-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyliminobut-3-enoate
CID 154711088
N-(2-bromoprop-2-enyl)-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 163210393
(Z,E)-1-(4-fluorophenyl)-N-methoxy-3-phenylprop-2-en-1-imine
CID 102344328
(E)-1,3-bis(4-methylphenyl)prop-2-en-1-one;diiodovanadium
CID 161393105
N-[1-(4-chlorophenyl)ethylidene]-4-methylbenzenesulfonamide
CID 74345526
4-methyl-N,N'-bis-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2340419

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide (CID 154594138) is (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\C=C\c2ccc(I)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
The InChIKey is IGVAUKWYRUTOLY-UPWIAWBISA-N. The full InChI is InChI=1S/C22H17FINO2S/c1-16-2-13-21(14-3-16)28(26,27)25-22(18-7-9-19(23)10-8-18)15-6-17-4-11-20(24)12-5-17/h2-15H,1H3/b15-6+,25-22+.
What are the key properties of (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide?
(NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide has a molecular weight of 505.35 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-1-(4-fluorophenyl)-3-(4-iodophenyl)prop-2-enylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154594138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).