2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide

C13H19F2NO3S — CID 105116983

IUPAC2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H19F2NO3S/c1-3-4-5-6-16(2)20(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,17H,3-6,9H2,1-2H3
InChIKeyAAWWFBHYIORPIL-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.27
Rot. Bonds7

About 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide

2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide (PubChem CID 105116983) has the molecular formula C13H19F2NO3S and a molecular weight of 307.36 g/mol. Its IUPAC name is 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
PubChem CID105116983
Molecular FormulaC13H19F2NO3S
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1cc(CO)cc(F)c1F
InChIInChI=1S/C13H19F2NO3S/c1-3-4-5-6-16(2)20(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,17H,3-6,9H2,1-2H3
InChIKeyAAWWFBHYIORPIL-UHFFFAOYSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.27
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

2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 105117594
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 79187110
5-fluoro-2-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide
CID 102919704
5-(chloromethyl)-2,3-difluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 105118487
2,3-difluoro-N-(furan-2-ylmethyl)-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 105116996
3-fluoro-4-methyl-5-[methyl(pentyl)sulfamoyl]benzoic acid
CID 43510508
5-amino-2,3-difluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 65023425
5-(aminomethyl)-N-butyl-N-ethyl-2,3-difluorobenzenesulfonamide
CID 105118929
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
N-butyl-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 78786983
N-(2-ethoxyethyl)-2-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81074458
3-bromo-N-butyl-5-(chloromethyl)-N,2-dimethylbenzenesulfonamide
CID 81488575

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide (CID 105116983) is 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1cc(CO)cc(F)c1F.
What is the InChIKey of 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
The InChIKey is AAWWFBHYIORPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3S/c1-3-4-5-6-16(2)20(18,19)12-8-10(9-17)7-11(14)13(12)15/h7-8,17H,3-6,9H2,1-2H3.
What are the key properties of 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide?
2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide has a molecular weight of 307.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-(hydroxymethyl)-N-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 105116983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).