1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole

C18H19NO2S — CID 58597414

IUPAC1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole
SMILESO=S(=O)(c1ccccc1)N1CC=C(CCc2ccccc2)C1
InChIInChI=1S/C18H19NO2S/c20-22(21,18-9-5-2-6-10-18)19-14-13-17(15-19)12-11-16-7-3-1-4-8-16/h1-10,13H,11-12,14-15H2
InChIKeyONLQBZBJNPTZMT-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.25
Rot. Bonds5

About 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole

1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole (PubChem CID 58597414) has the molecular formula C18H19NO2S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole
PubChem CID58597414
Molecular FormulaC18H19NO2S
Molecular Weight313.42 g/mol
Exact Mass313.11
IUPAC Name1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole
SMILESO=S(=O)(c1ccccc1)N1CC=C(CCc2ccccc2)C1
InChIInChI=1S/C18H19NO2S/c20-22(21,18-9-5-2-6-10-18)19-14-13-17(15-19)12-11-16-7-3-1-4-8-16/h1-10,13H,11-12,14-15H2
InChIKeyONLQBZBJNPTZMT-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-4-[(2S)-4-phenylbutan-2-yl]piperazin-4-ium
CID 6971223
1-(4-methylphenyl)sulfonyl-4-(3-phenylpropyl)piperazine
CID 1072237
1-(benzenesulfonyl)-4-(4-phenylbutan-2-yl)piperazine;oxalic acid
CID 2901913
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
(2R)-4-(benzenesulfonyl)-2-(2-phenylethyl)morpholine
CID 25279605
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
(3S,4R)-1-(benzenesulfonyl)-3-benzyl-4-methylpiperidin-4-ol
CID 56751913
(2S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 8899881
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
1-(4-methylphenyl)sulfonyl-4-phenyl-2,6-dihydropyridin-3-one
CID 102280475
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
CID 43816589

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole (CID 58597414) is 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole is O=S(=O)(c1ccccc1)N1CC=C(CCc2ccccc2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole?
The InChIKey is ONLQBZBJNPTZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S/c20-22(21,18-9-5-2-6-10-18)19-14-13-17(15-19)12-11-16-7-3-1-4-8-16/h1-10,13H,11-12,14-15H2.
What are the key properties of 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole?
1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole has a molecular weight of 313.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(2-phenylethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 58597414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).