3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

C13H17ClFNO3S — CID 65398193

IUPAC3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-9(2)4-3-5-16-13(17)10-6-11(15)8-12(7-10)20(14,18)19/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeySELTWIQALBOONB-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.92
Rot. Bonds6

About 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride

3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65398193) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
PubChem CID65398193
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
SMILESCC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO3S/c1-9(2)4-3-5-16-13(17)10-6-11(15)8-12(7-10)20(14,18)19/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeySELTWIQALBOONB-UHFFFAOYSA-N
XLogP2.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 113287469
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999
3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65396992
3-chloro-4-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 107100668
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
3-chloro-N-(4-methylpentyl)-5-sulfamoylbenzamide
CID 65386747
3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
CID 114155874
3-chloro-2-methyl-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396843
3-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 18072891
4-chloro-3-fluoro-5-(3-methylbutylcarbamoyl)benzenesulfonyl chloride
CID 81454109
3-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65375754
2,4-dichloro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65396081

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride (CID 65398193) is 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is CC(C)CCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is SELTWIQALBOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-9(2)4-3-5-16-13(17)10-6-11(15)8-12(7-10)20(14,18)19/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride?
3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65398193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).