4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide

C14H23FN2O3S — CID 106077620

IUPAC4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCOC(C)C)cc(C)c1F
InChIInChI=1S/C14H23FN2O3S/c1-10(2)20-6-5-17-21(18,19)13-7-11(3)14(15)12(8-13)9-16-4/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyZNJOBDJBIVOCGC-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.56
Rot. Bonds8

About 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (PubChem CID 106077620) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
PubChem CID106077620
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
SMILESCNCc1cc(S(=O)(=O)NCCOC(C)C)cc(C)c1F
InChIInChI=1S/C14H23FN2O3S/c1-10(2)20-6-5-17-21(18,19)13-7-11(3)14(15)12(8-13)9-16-4/h7-8,10,16-17H,5-6,9H2,1-4H3
InChIKeyZNJOBDJBIVOCGC-UHFFFAOYSA-N
XLogP1.56
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.56
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

4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
3-amino-5-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758401
N-(1-cyclobutylethyl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106084928
4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 81434734
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 81435112
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
N-(1-ethylsulfanylpropan-2-yl)-4-fluoro-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083397
4-fluoro-3-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 106093342
4-fluoro-N-hexan-3-yl-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106055480
4-fluoro-N-(1-methoxy-2-methylpropan-2-yl)-3-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106080738
2,4-difluoro-3-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077459

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide (CID 106077620) is 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is CNCc1cc(S(=O)(=O)NCCOC(C)C)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
The InChIKey is ZNJOBDJBIVOCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-10(2)20-6-5-17-21(18,19)13-7-11(3)14(15)12(8-13)9-16-4/h7-8,10,16-17H,5-6,9H2,1-4H3.
What are the key properties of 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide?
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide is sourced from PubChem (CID 106077620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).