N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C23H23BrFN3O5S2 — CID 21367689

IUPACN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H23BrFN3O5S2/c1-34(30,31)28(21-12-6-18(25)7-13-21)16-2-3-23(29)26-19-10-14-22(15-11-19)35(32,33)27-20-8-4-17(24)5-9-20/h4-15,27H,2-3,16H2,1H3,(H,26,29)
InChIKeySGBTVBLCTAZOKI-UHFFFAOYSA-N
MW584.49 g/mol
LogP4.57
Rot. Bonds10

About N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 21367689) has the molecular formula C23H23BrFN3O5S2 and a molecular weight of 584.49 g/mol. Its IUPAC name is N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID21367689
Molecular FormulaC23H23BrFN3O5S2
Molecular Weight584.49 g/mol
Exact Mass583.02
IUPAC NameN-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H23BrFN3O5S2/c1-34(30,31)28(21-12-6-18(25)7-13-21)16-2-3-23(29)26-19-10-14-22(15-11-19)35(32,33)27-20-8-4-17(24)5-9-20/h4-15,27H,2-3,16H2,1H3,(H,26,29)
InChIKeySGBTVBLCTAZOKI-UHFFFAOYSA-N
XLogP4.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanamide
CID 19062091
4-(4-fluoro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 21367388
N-(4-acetamidophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143636
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43882332
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[4-[(4-bromophenyl)sulfamoyl]phenyl]acetamide
CID 43881103
4-(4-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)butanamide
CID 53286936
N-(4-ethoxyphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173441
2-(2-bromo-N-methylsulfonylanilino)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 43882152
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 53286952
2-[N-(dimethylsulfamoyl)-4-fluoroanilino]-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]acetamide
CID 18891040
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99943076
N-(4-bromophenyl)-2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30259314

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 21367689) is N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is SGBTVBLCTAZOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O5S2/c1-34(30,31)28(21-12-6-18(25)7-13-21)16-2-3-23(29)26-19-10-14-22(15-11-19)35(32,33)27-20-8-4-17(24)5-9-20/h4-15,27H,2-3,16H2,1H3,(H,26,29).
What are the key properties of N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 584.49 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 21367689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).