sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide

C25H26BrN2NaO4S — CID 146061420

IUPACsodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)N[O-])cc2)cc1.[Na+]
InChIInChI=1S/C25H26BrN2O4S.Na/c1-25(2,3)21-10-14-23(15-11-21)33(31,32)28(17-19-6-12-22(26)13-7-19)16-18-4-8-20(9-5-18)24(29)27-30;/h4-15H,16-17H2,1-3H3,(H-,27,29,30);/q-1;+1
InChIKeyVBGNNPQIDYAAMF-UHFFFAOYSA-N
MW553.45 g/mol
LogP2.37
Rot. Bonds7

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

sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide (PubChem CID 146061420) has the molecular formula C25H26BrN2NaO4S and a molecular weight of 553.45 g/mol. Its IUPAC name is sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide.

Molecular Properties

Compound Namesodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
PubChem CID146061420
Molecular FormulaC25H26BrN2NaO4S
Molecular Weight553.45 g/mol
Exact Mass552.07
IUPAC Namesodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)N[O-])cc2)cc1.[Na+]
InChIInChI=1S/C25H26BrN2O4S.Na/c1-25(2,3)21-10-14-23(15-11-21)33(31,32)28(17-19-6-12-22(26)13-7-19)16-18-4-8-20(9-5-18)24(29)27-30;/h4-15H,16-17H2,1-3H3,(H-,27,29,30);/q-1;+1
InChIKeyVBGNNPQIDYAAMF-UHFFFAOYSA-N
XLogP2.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.45
LogP ≤ 52.37
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

4-[[(4-bromophenyl)methyl-(4-bromophenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 46371368
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
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 126152756
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-[1-(4-bromophenyl)propan-2-yl]-4-(diethylsulfamoyl)benzamide
CID 55778771
2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259984
sodium 4-[[(4-tert-butylphenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 146061418
3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-methylacetamide
CID 1329684
4-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]benzamide
CID 126072579

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The IUPAC name of sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide (CID 146061420) is sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide.
What is the SMILES notation for sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The canonical SMILES for sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide is CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccc(C(=O)N[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The InChIKey is VBGNNPQIDYAAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN2O4S.Na/c1-25(2,3)21-10-14-23(15-11-21)33(31,32)28(17-19-6-12-22(26)13-7-19)16-18-4-8-20(9-5-18)24(29)27-30;/h4-15H,16-17H2,1-3H3,(H-,27,29,30);/q-1;+1.
What are the key properties of sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide has a molecular weight of 553.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide is sourced from PubChem (CID 146061420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).