4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide

C21H17Br2N2O4S- — CID 46371368

IUPAC4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESO=C(N[O-])c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17Br2N2O4S/c22-18-7-3-16(4-8-18)14-25(30(28,29)20-11-9-19(23)10-12-20)13-15-1-5-17(6-2-15)21(26)24-27/h1-12H,13-14H2,(H-,24,26,27)/q-1
InChIKeyKVUIHZDOWXYQDF-UHFFFAOYSA-N
MW553.25 g/mol
LogP4.83
Rot. Bonds7

About 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide

4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide (PubChem CID 46371368) has the molecular formula C21H17Br2N2O4S- and a molecular weight of 553.25 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
PubChem CID46371368
Molecular FormulaC21H17Br2N2O4S-
Molecular Weight553.25 g/mol
Exact Mass550.93
IUPAC Name4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESO=C(N[O-])c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17Br2N2O4S/c22-18-7-3-16(4-8-18)14-25(30(28,29)20-11-9-19(23)10-12-20)13-15-1-5-17(6-2-15)21(26)24-27/h1-12H,13-14H2,(H-,24,26,27)/q-1
InChIKeyKVUIHZDOWXYQDF-UHFFFAOYSA-N
XLogP4.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.25
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 146061420
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
CID 20967378
ethyl 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]benzoate
CID 4053596
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 20967392
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
N-[1-(4-bromophenyl)propan-2-yl]-4-(diethylsulfamoyl)benzamide
CID 55778771
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126072579
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N,N-diethylacetamide
CID 126091790

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The IUPAC name of 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide (CID 46371368) is 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide.
What is the SMILES notation for 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The canonical SMILES for 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide is O=C(N[O-])c1ccc(CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The InChIKey is KVUIHZDOWXYQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N2O4S/c22-18-7-3-16(4-8-18)14-25(30(28,29)20-11-9-19(23)10-12-20)13-15-1-5-17(6-2-15)21(26)24-27/h1-12H,13-14H2,(H-,24,26,27)/q-1.
What are the key properties of 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide?
4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide has a molecular weight of 553.25 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide is sourced from PubChem (CID 46371368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).