N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide

C12H19FN2O2S — CID 79189657

IUPACN-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(CNC)cc1F
InChIInChI=1S/C12H19FN2O2S/c1-3-4-7-15-18(16,17)12-6-5-10(9-14-2)8-11(12)13/h5-6,8,14-15H,3-4,7,9H2,1-2H3
InChIKeyJQVGXXBKUNRWLD-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.62
Rot. Bonds7

About N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide

N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 79189657) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
PubChem CID79189657
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(CNC)cc1F
InChIInChI=1S/C12H19FN2O2S/c1-3-4-7-15-18(16,17)12-6-5-10(9-14-2)8-11(12)13/h5-6,8,14-15H,3-4,7,9H2,1-2H3
InChIKeyJQVGXXBKUNRWLD-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
2-bromo-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058201
2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085387
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
CID 79189875
N-butyl-2,3-difluoro-5-(propylaminomethyl)benzenesulfonamide
CID 105120214
2-fluoro-N-methyl-4-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 79187110
2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
2-fluoro-5-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106077995

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide (CID 79189657) is N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide is CCCCNS(=O)(=O)c1ccc(CNC)cc1F.
What is the InChIKey of N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is JQVGXXBKUNRWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-3-4-7-15-18(16,17)12-6-5-10(9-14-2)8-11(12)13/h5-6,8,14-15H,3-4,7,9H2,1-2H3.
What are the key properties of N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide?
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 79189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).