[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium

C18H24FN2O2S+ — CID 9168510

IUPAC[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium
SMILESCCN(CC)c1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H23FN2O2S/c1-3-21(4-2)16-9-5-14(6-10-16)18(13-20)24(22,23)17-11-7-15(19)8-12-17/h5-12,18H,3-4,13,20H2,1-2H3/p+1/t18-/m0/s1
InChIKeyOLLARJQXAJIYSS-SFHVURJKSA-O
MW351.47 g/mol
LogP2.43
Rot. Bonds7

About [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium

[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium (PubChem CID 9168510) has the molecular formula C18H24FN2O2S+ and a molecular weight of 351.47 g/mol. Its IUPAC name is [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium.

Molecular Properties

Compound Name[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium
PubChem CID9168510
Molecular FormulaC18H24FN2O2S+
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium
SMILESCCN(CC)c1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H23FN2O2S/c1-3-21(4-2)16-9-5-14(6-10-16)18(13-20)24(22,23)17-11-7-15(19)8-12-17/h5-12,18H,3-4,13,20H2,1-2H3/p+1/t18-/m0/s1
InChIKeyOLLARJQXAJIYSS-SFHVURJKSA-O
XLogP2.43
TPSA65.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.43
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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Related Compounds

[(2S)-2-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)sulfonylethyl]azanium
CID 9168537
[(2R)-2-(4-fluorophenyl)sulfonyl-2-phenylethyl]azanium
CID 9161761
N,N-diethyl-4-fluoroaniline
CID 592416
[(2R)-2-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)ethyl]azanium
CID 9161837
(2R)-2-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)ethanamine
CID 9161877
[(2R)-2-(3-chlorophenyl)-2-(4-fluorophenyl)sulfonylethyl]azanium
CID 9162066
[(2R)-2-(benzenesulfonyl)-2-(4-propan-2-ylphenyl)ethyl]azanium
CID 9168569
N,N-diethyl-4-methylsulfonylaniline
CID 145223146
[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]azanium
CID 9079080
1-fluoro-4-[(1S)-1-(4-fluorophenyl)sulfonylethyl]benzene
CID 139197599
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
4-(difluoromethyl)-N,N-diethylaniline
CID 154791327

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium?
The IUPAC name of [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium (CID 9168510) is [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium.
What is the SMILES notation for [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium?
The canonical SMILES for [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium is CCN(CC)c1ccc([C@H](C[NH3+])S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium?
The InChIKey is OLLARJQXAJIYSS-SFHVURJKSA-O. The full InChI is InChI=1S/C18H23FN2O2S/c1-3-21(4-2)16-9-5-14(6-10-16)18(13-20)24(22,23)17-11-7-15(19)8-12-17/h5-12,18H,3-4,13,20H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium?
[(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium has a molecular weight of 351.47 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(diethylamino)phenyl]-2-(4-fluorophenyl)sulfonylethyl]azanium is sourced from PubChem (CID 9168510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).