3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

C17H21FN2O2S — CID 4878577

IUPAC3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3
InChIKeyPECZKQINEFYEBA-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.93
Rot. Bonds6

About 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide

3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 4878577) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID4878577
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC Name3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3
InChIKeyPECZKQINEFYEBA-UHFFFAOYSA-N
XLogP2.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide (CID 4878577) is 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is CC(NCc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1.
What is the InChIKey of 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PECZKQINEFYEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-13(15-7-9-16(18)10-8-15)19-12-14-5-4-6-17(11-14)23(21,22)20(2)3/h4-11,13,19H,12H2,1-3H3.
What are the key properties of 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4878577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).