4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

C11H12BrClFNO4S — CID 65368260

IUPAC4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C11H12BrClFNO4S/c1-19-4-2-3-15-11(16)7-5-10(20(13,17)18)9(14)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyDOPULHUJXOLSGA-UHFFFAOYSA-N
MW388.64 g/mol
LogP2.28
Rot. Bonds6

About 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368260) has the molecular formula C11H12BrClFNO4S and a molecular weight of 388.64 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368260
Molecular FormulaC11H12BrClFNO4S
Molecular Weight388.64 g/mol
Exact Mass386.93
IUPAC Name4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C11H12BrClFNO4S/c1-19-4-2-3-15-11(16)7-5-10(20(13,17)18)9(14)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyDOPULHUJXOLSGA-UHFFFAOYSA-N
XLogP2.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-fluoro-5-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701096
4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398773
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367662
2-bromo-5-fluoro-N-(3-methoxypropyl)-3-sulfamoylbenzamide
CID 63931433
4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371585
5-chloro-2-methoxy-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367857
4-bromo-2-fluoro-N-(3-methoxypropyl)benzamide
CID 43090254
2,4-dichloro-N-(3-methoxypropyl)-5-sulfamoylbenzamide
CID 60636009
2,5-dibromo-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide
CID 34673873
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
2-chloro-4-fluoro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 65375166

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (CID 65368260) is 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is COCCCNC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is DOPULHUJXOLSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO4S/c1-19-4-2-3-15-11(16)7-5-10(20(13,17)18)9(14)6-8(7)12/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 388.64 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).