4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide

C21H18FN2O4S- — CID 20967378

IUPAC4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
SMILESO=C(N[O-])c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-13H,14-15H2,(H-,23,25,26)/q-1
InChIKeyZKJJKWXTNGLSDI-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.44
Rot. Bonds7

About 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide

4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide (PubChem CID 20967378) has the molecular formula C21H18FN2O4S- and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide.

Molecular Properties

Compound Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
PubChem CID20967378
Molecular FormulaC21H18FN2O4S-
Molecular Weight413.45 g/mol
Exact Mass413.10
IUPAC Name4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide
SMILESO=C(N[O-])c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18FN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-13H,14-15H2,(H-,23,25,26)/q-1
InChIKeyZKJJKWXTNGLSDI-UHFFFAOYSA-N
XLogP3.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.44
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
sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 146061420
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4181243
2-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]-N-tert-butylacetamide
CID 2174588
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 92679889
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 20967392
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-ethylacetamide
CID 30232535
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzamide
CID 58128877

Frequently Asked Questions

What is the IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide?
The IUPAC name of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide (CID 20967378) is 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide.
What is the SMILES notation for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide?
The canonical SMILES for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide is O=C(N[O-])c1ccc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide?
The InChIKey is ZKJJKWXTNGLSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN2O4S/c22-19-12-8-17(9-13-19)15-24(29(27,28)20-4-2-1-3-5-20)14-16-6-10-18(11-7-16)21(25)23-26/h1-13H,14-15H2,(H-,23,25,26)/q-1.
What are the key properties of 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide?
4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide has a molecular weight of 413.45 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]methyl]-N-oxidobenzamide is sourced from PubChem (CID 20967378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).