4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

C11H13ClFNO4S — CID 65367662

IUPAC4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C11H13ClFNO4S/c1-18-6-2-5-14-11(15)9-7-8(19(12,16)17)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyCPMFYMOBEKELAK-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.52
Rot. Bonds6

About 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride

4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65367662) has the molecular formula C11H13ClFNO4S and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65367662
Molecular FormulaC11H13ClFNO4S
Molecular Weight309.75 g/mol
Exact Mass309.02
IUPAC Name4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
SMILESCOCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1F
InChIInChI=1S/C11H13ClFNO4S/c1-18-6-2-5-14-11(15)9-7-8(19(12,16)17)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyCPMFYMOBEKELAK-UHFFFAOYSA-N
XLogP1.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.52
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-(ethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367572
2-fluoro-N-[3-(2-methoxyethoxy)propyl]-5-(methylsulfamoyl)benzamide
CID 55407905
4-fluoro-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65397043
4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368260
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
3-fluoro-4-(5-methylhexylcarbamoyl)benzenesulfonyl chloride
CID 115325505
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
CID 65398804
4-chloro-2-hydroxy-N-(3-methoxypropyl)benzamide
CID 43090061
3-acetyl-4-fluorobenzenesulfonyl chloride
CID 43118906
5-chloro-2-methoxy-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65367857

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride (CID 65367662) is 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is COCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is CPMFYMOBEKELAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO4S/c1-18-6-2-5-14-11(15)9-7-8(19(12,16)17)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride?
4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 309.75 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65367662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).