2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide

C13H19F2NO4S — CID 106002047

IUPAC2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
SMILESCOCCCCCNS(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H19F2NO4S/c1-20-6-4-2-3-5-16-21(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,16-17H,2-6,9H2,1H3
InChIKeyCHLGVQXUASTMOW-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.55
Rot. Bonds9

About 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide

2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide (PubChem CID 106002047) has the molecular formula C13H19F2NO4S and a molecular weight of 323.36 g/mol. Its IUPAC name is 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
PubChem CID106002047
Molecular FormulaC13H19F2NO4S
Molecular Weight323.36 g/mol
Exact Mass323.10
IUPAC Name2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide
SMILESCOCCCCCNS(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H19F2NO4S/c1-20-6-4-2-3-5-16-21(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,16-17H,2-6,9H2,1H3
InChIKeyCHLGVQXUASTMOW-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-fluoro-N-(5-methoxypentyl)-2-methylbenzenesulfonamide
CID 106092701
5-(aminomethyl)-3-fluoro-N-(4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106053966
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
N-(5-methoxypentyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106092695
5-chloro-2-fluoro-N-(3-methoxypropyl)benzenesulfonamide
CID 110759335
1-[4-(hydroxymethyl)phenyl]-N-(5-methoxypentyl)methanesulfonamide
CID 106002081
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
5-(ethylaminomethyl)-2,3-difluoro-N-propylbenzenesulfonamide
CID 105120027
5-amino-2,4-dimethoxy-N-(4-methoxybutyl)benzenesulfonamide
CID 102945974
2-bromo-N-(4-methoxybutyl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106054095

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide?
The IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide (CID 106002047) is 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide?
The canonical SMILES for 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide is COCCCCCNS(=O)(=O)c1cc(CO)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide?
The InChIKey is CHLGVQXUASTMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO4S/c1-20-6-4-2-3-5-16-21(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,16-17H,2-6,9H2,1H3.
What are the key properties of 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide?
2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide has a molecular weight of 323.36 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(hydroxymethyl)-N-(5-methoxypentyl)benzenesulfonamide is sourced from PubChem (CID 106002047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).