N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

C23H22BrNO3S2 — CID 11420733

IUPACN-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(/C(=C/c2ccccc2)CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22BrNO3S2/c1-18-8-12-21(13-9-18)29(26,23(17-24)16-20-6-4-3-5-7-20)25-30(27,28)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3/b23-16+
InChIKeyYNYFDBHUMZWIDR-XQNSMLJCSA-N
MW504.47 g/mol
LogP5.96
Rot. Bonds6

About N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide

N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (PubChem CID 11420733) has the molecular formula C23H22BrNO3S2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
PubChem CID11420733
Molecular FormulaC23H22BrNO3S2
Molecular Weight504.47 g/mol
Exact Mass503.02
IUPAC NameN-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S(=O)(/C(=C/c2ccccc2)CBr)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22BrNO3S2/c1-18-8-12-21(13-9-18)29(26,23(17-24)16-20-6-4-3-5-7-20)25-30(27,28)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3/b23-16+
InChIKeyYNYFDBHUMZWIDR-XQNSMLJCSA-N
XLogP5.96
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[oxo-phenyl-[(E)-5-phenylpent-2-en-2-yl]-λ6-sulfanylidene]benzenesulfonamide
CID 134933102
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
1-(1-chloro-2-phenylethenyl)sulfonyl-4-methylbenzene
CID 819514
N-[[(2R)-2-hydroxy-3-methylbutyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 10474967
N-[2-(diethylamino)ethyl-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101212834
methyl (E,1E)-2-(methoxymethyl)-N-(4-methylphenyl)sulfonyl-3-phenylprop-2-enimidoselenoate
CID 11112639
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
1-methyl-4-[(Z)-3,3,3-trifluoro-1-phenylprop-1-en-2-yl]sulfonylbenzene
CID 100923020
CID 139266441
CID 139266441
N-[(2Z)-2-benzylidene-3,3-dimethylbutyl]-4-methylbenzenesulfonamide
CID 10043080
[(E)-1-methylsulfanyl-2-phenylethenyl] 4-methylbenzenesulfonate
CID 134921130

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide (CID 11420733) is N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S(=O)(/C(=C/c2ccccc2)CBr)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
The InChIKey is YNYFDBHUMZWIDR-XQNSMLJCSA-N. The full InChI is InChI=1S/C23H22BrNO3S2/c1-18-8-12-21(13-9-18)29(26,23(17-24)16-20-6-4-3-5-7-20)25-30(27,28)22-14-10-19(2)11-15-22/h3-16H,17H2,1-2H3/b23-16+.
What are the key properties of N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide?
N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide has a molecular weight of 504.47 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-bromo-1-phenylprop-1-en-2-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11420733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).