N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide

C14H13BrFN3O3S — CID 118706844

IUPACN-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H13BrFN3O3S/c1-9(20)17-10-2-5-12(6-3-10)23(21,22)19-18-11-4-7-14(16)13(15)8-11/h2-8,18-19H,1H3,(H,17,20)
InChIKeyXTBMEQBOUUPJHJ-UHFFFAOYSA-N
MW402.25 g/mol
LogP2.85
Rot. Bonds5

About N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide

N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide (PubChem CID 118706844) has the molecular formula C14H13BrFN3O3S and a molecular weight of 402.25 g/mol. Its IUPAC name is N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide
PubChem CID118706844
Molecular FormulaC14H13BrFN3O3S
Molecular Weight402.25 g/mol
Exact Mass400.98
IUPAC NameN-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C14H13BrFN3O3S/c1-9(20)17-10-2-5-12(6-3-10)23(21,22)19-18-11-4-7-14(16)13(15)8-11/h2-8,18-19H,1H3,(H,17,20)
InChIKeyXTBMEQBOUUPJHJ-UHFFFAOYSA-N
XLogP2.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide (CID 118706844) is N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(F)c(Br)c2)cc1.
What is the InChIKey of N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide?
The InChIKey is XTBMEQBOUUPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O3S/c1-9(20)17-10-2-5-12(6-3-10)23(21,22)19-18-11-4-7-14(16)13(15)8-11/h2-8,18-19H,1H3,(H,17,20).
What are the key properties of N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide?
N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide has a molecular weight of 402.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-4-fluoroanilino)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 118706844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).