[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid

C17H18BrFN2O3S — CID 174505450

IUPAC[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid
SMILESC[C@@H](NC(=O)c1cc(Br)cc(N(C)CS(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O3S/c1-11(12-3-5-15(19)6-4-12)20-17(22)13-7-14(18)9-16(8-13)21(2)10-25(23)24/h3-9,11H,10H2,1-2H3,(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyALKMGDAAERSCSV-LLVKDONJSA-N
MW429.31 g/mol
LogP3.69
Rot. Bonds6

About [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid

[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid (PubChem CID 174505450) has the molecular formula C17H18BrFN2O3S and a molecular weight of 429.31 g/mol. Its IUPAC name is [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid.

Molecular Properties

Compound Name[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid
PubChem CID174505450
Molecular FormulaC17H18BrFN2O3S
Molecular Weight429.31 g/mol
Exact Mass428.02
IUPAC Name[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid
SMILESC[C@@H](NC(=O)c1cc(Br)cc(N(C)CS(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C17H18BrFN2O3S/c1-11(12-3-5-15(19)6-4-12)20-17(22)13-7-14(18)9-16(8-13)21(2)10-25(23)24/h3-9,11H,10H2,1-2H3,(H,20,22)(H,23,24)/t11-/m1/s1
InChIKeyALKMGDAAERSCSV-LLVKDONJSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
5-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 2449849
4-bromo-3-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 90385105
4-bromo-3-(dimethylamino)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 118662968
3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107980230
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387
3,4,5-triethoxy-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 7696716
3-cyano-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(sulfanyl)amino]benzamide
CID 89003540
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
N-[1-(4-fluorophenyl)ethyl]-4-(propanoylamino)benzamide
CID 175162344
3-bromo-5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107951925
3-(dimethylsulfamoyl)-N-[1-(4-fluorophenyl)ethyl]-4,5-dimethylbenzamide
CID 134028865

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid?
The IUPAC name of [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid (CID 174505450) is [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid.
What is the SMILES notation for [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid?
The canonical SMILES for [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid is C[C@@H](NC(=O)c1cc(Br)cc(N(C)CS(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid?
The InChIKey is ALKMGDAAERSCSV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H18BrFN2O3S/c1-11(12-3-5-15(19)6-4-12)20-17(22)13-7-14(18)9-16(8-13)21(2)10-25(23)24/h3-9,11H,10H2,1-2H3,(H,20,22)(H,23,24)/t11-/m1/s1.
What are the key properties of [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid?
[3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid has a molecular weight of 429.31 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-N-methylanilino]methanesulfinic acid is sourced from PubChem (CID 174505450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).