N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide

C20H26FN3O2S — CID 7498058

IUPACN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C20H26FN3O2S/c1-23(2)18-9-5-16(6-10-18)20(24-13-3-4-14-24)15-22-27(25,26)19-11-7-17(21)8-12-19/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m1/s1
InChIKeyLRFFYYJAYDVPCP-HXUWFJFHSA-N
MW391.51 g/mol
LogP3.01
Rot. Bonds7

About N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide

N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide (PubChem CID 7498058) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
PubChem CID7498058
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC NameN-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
SMILESCN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C20H26FN3O2S/c1-23(2)18-9-5-16(6-10-18)20(24-13-3-4-14-24)15-22-27(25,26)19-11-7-17(21)8-12-19/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m1/s1
InChIKeyLRFFYYJAYDVPCP-HXUWFJFHSA-N
XLogP3.01
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3,4-dimethylbenzenesulfonamide
CID 7498006
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-2-sulfonamide
CID 7498084
N-[2-[4-(dimethylamino)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43957211
N-[2-(4-ethoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide
CID 112503479
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 7497982
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluorobenzenesulfonamide
CID 20962685
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]thiophene-2-sulfonamide
CID 20962695
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 43956561
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-4-ethylbenzenesulfonamide
CID 7498227
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631191
N-[(2S)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-fluorobenzenesulfonamide
CID 40863945

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide (CID 7498058) is N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide is CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(F)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide?
The InChIKey is LRFFYYJAYDVPCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-23(2)18-9-5-16(6-10-18)20(24-13-3-4-14-24)15-22-27(25,26)19-11-7-17(21)8-12-19/h5-12,20,22H,3-4,13-15H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide?
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide has a molecular weight of 391.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 7498058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).