(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine

C19H21NO4S2 — CID 97415020

IUPAC(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
SMILESO=S(=O)(C[C@@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4S2/c21-25(22,19-11-5-2-6-12-19)16-18-10-7-14-20(18)26(23,24)15-13-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2/b15-13+/t18-/m0/s1
InChIKeyGOBNUOUXVSKUMZ-DUVHGLKDSA-N
MW391.51 g/mol
LogP2.93
Rot. Bonds6

About (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine

(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine (PubChem CID 97415020) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
PubChem CID97415020
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
SMILESO=S(=O)(C[C@@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21NO4S2/c21-25(22,19-11-5-2-6-12-19)16-18-10-7-14-20(18)26(23,24)15-13-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2/b15-13+/t18-/m0/s1
InChIKeyGOBNUOUXVSKUMZ-DUVHGLKDSA-N
XLogP2.93
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
CID 90585751
2-(benzenesulfonylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine
CID 90585727
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
[4-methoxy-1-[(E)-2-phenylethenyl]sulfonylpiperidin-2-yl]methanamine
CID 115963517
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
(2R)-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carboxamide
CID 46105683
1-[(2R)-2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 97417120
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine (CID 97415020) is (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine is O=S(=O)(C[C@@H]1CCCN1S(=O)(=O)/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine?
The InChIKey is GOBNUOUXVSKUMZ-DUVHGLKDSA-N. The full InChI is InChI=1S/C19H21NO4S2/c21-25(22,19-11-5-2-6-12-19)16-18-10-7-14-20(18)26(23,24)15-13-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2/b15-13+/t18-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine?
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine has a molecular weight of 391.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine is sourced from PubChem (CID 97415020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).