3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

C13H17ClFNO4S — CID 65396992

IUPAC3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCCCCOCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-2-3-5-20-6-4-16-13(17)10-7-11(15)9-12(8-10)21(14,18)19/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyCPLQUMSEZKDRCG-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.30
Rot. Bonds8

About 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride

3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (PubChem CID 65396992) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
PubChem CID65396992
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride
SMILESCCCCOCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-2-3-5-20-6-4-16-13(17)10-7-11(15)9-12(8-10)21(14,18)19/h7-9H,2-6H2,1H3,(H,16,17)
InChIKeyCPLQUMSEZKDRCG-UHFFFAOYSA-N
XLogP2.30
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65398193
N-(2-butoxyethyl)-3,5-difluoro-4-hydrazinylbenzamide
CID 63186654
3-fluoro-N-pentyl-5-sulfamoylbenzamide
CID 65375754
3-fluoro-N-hexyl-5-sulfamoylbenzamide
CID 65379977
3-(2-ethoxyethylcarbamoyl)-5-(methoxymethyl)benzenesulfonyl chloride
CID 65370563
3-bromo-N-(2-butoxyethyl)-5-chlorobenzamide
CID 103826764
3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
CID 114155874
N-[2-(cyclopropylmethoxy)ethyl]-3-fluoro-5-sulfamoylbenzamide
CID 103743834
3-[2-ethoxyethyl(methyl)carbamoyl]-5-fluorobenzenesulfonyl chloride
CID 81074339
3,5-diamino-N-(3-butoxypropyl)benzamide
CID 115597711
4-amino-N-(2-butoxyethyl)benzamide
CID 61171616
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The IUPAC name of 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride (CID 65396992) is 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The canonical SMILES for 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is CCCCOCCNC(=O)c1cc(F)cc(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
The InChIKey is CPLQUMSEZKDRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-2-3-5-20-6-4-16-13(17)10-7-11(15)9-12(8-10)21(14,18)19/h7-9H,2-6H2,1H3,(H,16,17).
What are the key properties of 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride?
3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride has a molecular weight of 337.80 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethylcarbamoyl)-5-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65396992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).