N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

C17H21FN2O3S — CID 16890439

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C17H21FN2O3S/c1-20(2)14-6-4-13(5-7-14)10-11-19-24(21,22)15-8-9-17(23-3)16(18)12-15/h4-9,12,19H,10-11H2,1-3H3
InChIKeyDGHLRPLKJYHDAH-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.42
Rot. Bonds7

About N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 16890439) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID16890439
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ccc(N(C)C)cc2)cc1F
InChIInChI=1S/C17H21FN2O3S/c1-20(2)14-6-4-13(5-7-14)10-11-19-24(21,22)15-8-9-17(23-3)16(18)12-15/h4-9,12,19H,10-11H2,1-3H3
InChIKeyDGHLRPLKJYHDAH-UHFFFAOYSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 20962682
3-fluoro-4-methoxy-N-[3-(4-methylphenyl)propyl]benzenesulfonamide
CID 92680028
3-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxybenzenesulfonamide
CID 16890872
3-fluoro-4-methoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzenesulfonamide
CID 16890284
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
N-[3-[4-(dimethylamino)phenyl]propyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 34122986
3-chloro-N-[2-(4-fluorophenyl)ethyl]-4-methoxybenzenesulfonamide
CID 37478572
N-[3-[4-(dimethylamino)phenyl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 16890857
3-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 37478597
3-fluoro-4-methoxy-N-[3-(4-piperidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16891167
N-[(4-aminophenyl)methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 43604563
3-fluoro-4-methoxy-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039010

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide (CID 16890439) is N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ccc(N(C)C)cc2)cc1F.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is DGHLRPLKJYHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c1-20(2)14-6-4-13(5-7-14)10-11-19-24(21,22)15-8-9-17(23-3)16(18)12-15/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 352.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16890439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).