2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

C14H23FN2O3S — CID 106085387

IUPAC2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCOCC(C)C)c(F)c1
InChIInChI=1S/C14H23FN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-5-4-12(9-16-3)8-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyIMFCWDRSDDEWLM-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.50
Rot. Bonds9

About 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide

2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (PubChem CID 106085387) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
PubChem CID106085387
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)NCCOCC(C)C)c(F)c1
InChIInChI=1S/C14H23FN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-5-4-12(9-16-3)8-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3
InChIKeyIMFCWDRSDDEWLM-UHFFFAOYSA-N
XLogP1.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.50
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

2-chloro-5-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 106085332
2-fluoro-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 79190978
N-butyl-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 79189657
2-fluoro-4-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 79190551
N-[2-(diethylamino)ethyl]-2-fluoro-4-(methylaminomethyl)benzenesulfonamide
CID 106034982
4-(ethylaminomethyl)-2-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077617
2-fluoro-4-(methylaminomethyl)-N-(4-methylsulfanylbutyl)benzenesulfonamide
CID 106078152
2-methoxy-4-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 102704468
2-fluoro-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 106030969
2-fluoro-4-[(propan-2-ylamino)methyl]-N-propylbenzenesulfonamide
CID 79189875
2-bromo-4-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077493
4-(aminomethyl)-2-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051244

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide (CID 106085387) is 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is CNCc1ccc(S(=O)(=O)NCCOCC(C)C)c(F)c1.
What is the InChIKey of 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
The InChIKey is IMFCWDRSDDEWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-11(2)10-20-7-6-17-21(18,19)14-5-4-12(9-16-3)8-13(14)15/h4-5,8,11,16-17H,6-7,9-10H2,1-3H3.
What are the key properties of 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide?
2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(methylaminomethyl)-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 106085387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).