2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium

C22H19FN3O2S+ — CID 154709950

IUPAC2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
SMILESCc1ccc(S(=O)(=O)N(C/C=C/c2ccc(F)cc2)c2ccccc2[N+]#N)cc1
InChIInChI=1S/C22H19FN3O2S/c1-17-8-14-20(15-9-17)29(27,28)26(22-7-3-2-6-21(22)25-24)16-4-5-18-10-12-19(23)13-11-18/h2-15H,16H2,1H3/q+1/b5-4+
InChIKeyVLRRQUPTIAKDLW-SNAWJCMRSA-N
MW408.48 g/mol
LogP5.53
Rot. Bonds6

About 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium

2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium (PubChem CID 154709950) has the molecular formula C22H19FN3O2S+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
PubChem CID154709950
Molecular FormulaC22H19FN3O2S+
Molecular Weight408.48 g/mol
Exact Mass408.12
IUPAC Name2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
SMILESCc1ccc(S(=O)(=O)N(C/C=C/c2ccc(F)cc2)c2ccccc2[N+]#N)cc1
InChIInChI=1S/C22H19FN3O2S/c1-17-8-14-20(15-9-17)29(27,28)26(22-7-3-2-6-21(22)25-24)16-4-5-18-10-12-19(23)13-11-18/h2-15H,16H2,1H3/q+1/b5-4+
InChIKeyVLRRQUPTIAKDLW-SNAWJCMRSA-N
XLogP5.53
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methylphenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium
CID 154710071
4-methyl-N-[2-(2-phenylethynyl)phenyl]-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 177481573
N-(2-bromoprop-2-enyl)-N-[(E)-3-(4-fluorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 163210393
N-[3-formyl-4-(trifluoromethyl)phenyl]-4-methyl-N-(3-phenylprop-2-enyl)benzenesulfonamide
CID 169040724
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305775
N-[2-[1-(4-fluorophenyl)ethenyl]phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 166064521
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N,N-dimethylacetamide
CID 51345438
4-methyl-N-(2-methylphenyl)benzenesulfonohydrazide
CID 175041346
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2915393
4-methyl-N-[(E)-3-phenylprop-2-enyl]-N-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]benzenesulfonamide
CID 101398637

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium (CID 154709950) is 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium is Cc1ccc(S(=O)(=O)N(C/C=C/c2ccc(F)cc2)c2ccccc2[N+]#N)cc1.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium?
The InChIKey is VLRRQUPTIAKDLW-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19FN3O2S/c1-17-8-14-20(15-9-17)29(27,28)26(22-7-3-2-6-21(22)25-24)16-4-5-18-10-12-19(23)13-11-18/h2-15H,16H2,1H3/q+1/b5-4+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium?
2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium has a molecular weight of 408.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]-(4-methylphenyl)sulfonylamino]benzenediazonium is sourced from PubChem (CID 154709950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).