3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C22H28FN3O2S — CID 16907157

IUPAC3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCN1CCCc2cc(C(CNS(=O)(=O)c3cccc(F)c3)N3CCCC3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-25-11-5-6-17-14-18(9-10-21(17)25)22(26-12-2-3-13-26)16-24-29(27,28)20-8-4-7-19(23)15-20/h4,7-10,14-15,22,24H,2-3,5-6,11-13,16H2,1H3
InChIKeyIPNNOKQEPQWKCU-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.32
Rot. Bonds6

About 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 16907157) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID16907157
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCN1CCCc2cc(C(CNS(=O)(=O)c3cccc(F)c3)N3CCCC3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-25-11-5-6-17-14-18(9-10-21(17)25)22(26-12-2-3-13-26)16-24-29(27,28)20-8-4-7-19(23)15-20/h4,7-10,14-15,22,24H,2-3,5-6,11-13,16H2,1H3
InChIKeyIPNNOKQEPQWKCU-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]thiophene-2-sulfonamide
CID 16907404
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 40828955
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828642
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578677
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]benzamide
CID 16812668
3-fluoro-N-(2-morpholin-4-yl-2-phenylethyl)benzenesulfonamide
CID 47023210
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 16907157) is 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is CN1CCCc2cc(C(CNS(=O)(=O)c3cccc(F)c3)N3CCCC3)ccc21.
What is the InChIKey of 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is IPNNOKQEPQWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-25-11-5-6-17-14-18(9-10-21(17)25)22(26-12-2-3-13-26)16-24-29(27,28)20-8-4-7-19(23)15-20/h4,7-10,14-15,22,24H,2-3,5-6,11-13,16H2,1H3.
What are the key properties of 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 16907157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).