bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

C21H26BrNO3S2Zn — CID 138973154

IUPACbromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCC/C(C)=[C-]/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.[Zn+]Br
InChIInChI=1S/C21H26NO3S2.BrH.Zn/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21;;/h8-15H,5-7H2,1-4H3;1H;/q-1;;+2/p-1/t26-;;/m0../s1
InChIKeyGZYCPWUCMSLGNO-ROPHLPQBSA-M
MW549.87 g/mol
LogP6.26
Rot. Bonds7

About bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide

bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (PubChem CID 138973154) has the molecular formula C21H26BrNO3S2Zn and a molecular weight of 549.87 g/mol. Its IUPAC name is bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.

Molecular Properties

Compound Namebromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
PubChem CID138973154
Molecular FormulaC21H26BrNO3S2Zn
Molecular Weight549.87 g/mol
Exact Mass546.98
IUPAC Namebromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide
SMILESCCCC/C(C)=[C-]/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.[Zn+]Br
InChIInChI=1S/C21H26NO3S2.BrH.Zn/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21;;/h8-15H,5-7H2,1-4H3;1H;/q-1;;+2/p-1/t26-;;/m0../s1
InChIKeyGZYCPWUCMSLGNO-ROPHLPQBSA-M
XLogP6.26
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl N-(4-methylphenyl)sulfonylpentanimidate
CID 74988744
N'-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)hexanimidamide
CID 75168284
N,N-diethyl-N'-(4-methylphenyl)sulfonyldodecanimidamide
CID 14580436
(NE)-4-methyl-N-pentylidenebenzenesulfonamide
CID 10911631
(NZ)-4-methyl-N-pentylidenebenzenesulfonamide
CID 134996221
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
N-[fluoro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 163201515
N-[[(2Z,4Z)-1-hydroxynona-2,4-dien-4-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 102388143
4-methyl-N-(2-methylhexyl-oxo-phenyl-lambda6-sulfanylidene)benzenesulfonamide
CID 10668295
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
[2-hexyl-4-[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]phenyl] acetate
CID 86737403
N-(4-methylphenyl)sulfonylhexanehydrazide
CID 139038475

Frequently Asked Questions

What is the IUPAC name of bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The IUPAC name of bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide (CID 138973154) is bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide.
What is the SMILES notation for bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The canonical SMILES for bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is CCCC/C(C)=[C-]/[S@@](=O)(=NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.[Zn+]Br.
What is the InChIKey of bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
The InChIKey is GZYCPWUCMSLGNO-ROPHLPQBSA-M. The full InChI is InChI=1S/C21H26NO3S2.BrH.Zn/c1-5-6-7-19(4)16-26(23,20-12-8-17(2)9-13-20)22-27(24,25)21-14-10-18(3)11-15-21;;/h8-15H,5-7H2,1-4H3;1H;/q-1;;+2/p-1/t26-;;/m0../s1.
What are the key properties of bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide?
bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide has a molecular weight of 549.87 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromozinc(1+);4-methyl-N-[2-methylhex-1-enyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]benzenesulfonamide is sourced from PubChem (CID 138973154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).