4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide

C22H19BrFN2O4S- — CID 20967392

IUPAC4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(C(=O)N[O-])cc2)Cc2cccc(Br)c2)ccc1F
InChIInChI=1S/C22H19BrFN2O4S/c1-15-11-20(9-10-21(15)24)31(29,30)26(14-17-3-2-4-19(23)12-17)13-16-5-7-18(8-6-16)22(27)25-28/h2-12H,13-14H2,1H3,(H-,25,27,28)/q-1
InChIKeyMZXZJBCUARIHNF-UHFFFAOYSA-N
MW506.37 g/mol
LogP4.52
Rot. Bonds7

About 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide

4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide (PubChem CID 20967392) has the molecular formula C22H19BrFN2O4S- and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide.

Molecular Properties

Compound Name4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
PubChem CID20967392
Molecular FormulaC22H19BrFN2O4S-
Molecular Weight506.37 g/mol
Exact Mass505.02
IUPAC Name4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(C(=O)N[O-])cc2)Cc2cccc(Br)c2)ccc1F
InChIInChI=1S/C22H19BrFN2O4S/c1-15-11-20(9-10-21(15)24)31(29,30)26(14-17-3-2-4-19(23)12-17)13-16-5-7-18(8-6-16)22(27)25-28/h2-12H,13-14H2,1H3,(H-,25,27,28)/q-1
InChIKeyMZXZJBCUARIHNF-UHFFFAOYSA-N
XLogP4.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.37
LogP ≤ 54.52
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
sodium 4-[[(4-bromophenyl)methyl-(4-tert-butylphenyl)sulfonylamino]methyl]-N-oxidobenzamide
CID 146061420
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232
1-(3-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 60705124
1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778417
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoic acid;3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
CID 160829148
4-[(3,4-difluorophenyl)methyl-[(3-methoxyphenyl)methyl]sulfamoyl]benzoic acid
CID 25207453
ethyl 4-[[[3-[(2-ethyl-6-methylphenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 46371328
3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]-N-hydroxypropanamide
CID 92695169
N-[(3-bromophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55578028

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The IUPAC name of 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide (CID 20967392) is 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide.
What is the SMILES notation for 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The canonical SMILES for 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide is Cc1cc(S(=O)(=O)N(Cc2ccc(C(=O)N[O-])cc2)Cc2cccc(Br)c2)ccc1F.
What is the InChIKey of 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
The InChIKey is MZXZJBCUARIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN2O4S/c1-15-11-20(9-10-21(15)24)31(29,30)26(14-17-3-2-4-19(23)12-17)13-16-5-7-18(8-6-16)22(27)25-28/h2-12H,13-14H2,1H3,(H-,25,27,28)/q-1.
What are the key properties of 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide?
4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide has a molecular weight of 506.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]methyl]-N-oxidobenzamide is sourced from PubChem (CID 20967392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).