3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide

C17H21FN2O2S — CID 47620145

IUPAC3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNCc2cccc(F)c2)c1
InChIInChI=1S/C17H21FN2O2S/c1-13(2)20-23(21,22)17-8-4-6-15(10-17)12-19-11-14-5-3-7-16(18)9-14/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeyGEZAIBNXYILKBQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.80
Rot. Bonds7

About 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide

3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 47620145) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID47620145
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNCc2cccc(F)c2)c1
InChIInChI=1S/C17H21FN2O2S/c1-13(2)20-23(21,22)17-8-4-6-15(10-17)12-19-11-14-5-3-7-16(18)9-14/h3-10,13,19-20H,11-12H2,1-2H3
InChIKeyGEZAIBNXYILKBQ-UHFFFAOYSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[(2R)-4-phenylbutan-2-yl]benzenesulfonamide
CID 40654245
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
3-(2-phenylethyl)-N-propan-2-ylbenzenesulfonamide
CID 91202186
3-[[(4-bromophenyl)sulfonylamino]methyl]-N-propan-2-ylbenzenesulfonamide
CID 35395491
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
N-(3-methylbutan-2-yl)-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106029965
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125456
3-[(2-methylpropylamino)methyl]benzenesulfonyl fluoride
CID 153373569
N-pentan-2-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106046653
N-ethyl-N-[(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27861535
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119731459
N-pentan-3-yl-3-(propylaminomethyl)benzenesulfonamide
CID 106032210

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide (CID 47620145) is 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(CNCc2cccc(F)c2)c1.
What is the InChIKey of 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is GEZAIBNXYILKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-13(2)20-23(21,22)17-8-4-6-15(10-17)12-19-11-14-5-3-7-16(18)9-14/h3-10,13,19-20H,11-12H2,1-2H3.
What are the key properties of 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide?
3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-fluorophenyl)methylamino]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 47620145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).