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

C17H21FN2O2S — CID 16890454

IUPACN-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21FN2O2S/c1-13-12-15(18)6-9-17(13)23(21,22)19-11-10-14-4-7-16(8-5-14)20(2)3/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWVJLOKWICAMSNC-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.72
Rot. Bonds6

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

N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 16890454) has the molecular formula C17H21FN2O2S and a molecular weight of 336.43 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID16890454
Molecular FormulaC17H21FN2O2S
Molecular Weight336.43 g/mol
Exact Mass336.13
IUPAC NameN-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21FN2O2S/c1-13-12-15(18)6-9-17(13)23(21,22)19-11-10-14-4-7-16(8-5-14)20(2)3/h4-9,12,19H,10-11H2,1-3H3
InChIKeyWVJLOKWICAMSNC-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 16890454) is N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is WVJLOKWICAMSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2S/c1-13-12-15(18)6-9-17(13)23(21,22)19-11-10-14-4-7-16(8-5-14)20(2)3/h4-9,12,19H,10-11H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 336.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 16890454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).