2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine

C21H27NO4S2 — CID 90585750

IUPAC2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)17-11-13-20(14-12-17)28(25,26)22-15-7-8-18(22)16-27(23,24)19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-16H2,1-3H3
InChIKeyAWFUERJEIOKMGU-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.61
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine

2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine (PubChem CID 90585750) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
PubChem CID90585750
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S2/c1-21(2,3)17-11-13-20(14-12-17)28(25,26)22-15-7-8-18(22)16-27(23,24)19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-16H2,1-3H3
InChIKeyAWFUERJEIOKMGU-UHFFFAOYSA-N
XLogP3.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
CID 90585751
2-(benzenesulfonylmethyl)-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
CID 71805911
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
2-(benzenesulfonylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine
CID 90585727
3-[1-(benzenesulfonyl)pyrrolidin-2-yl]propan-1-ol
CID 62469186
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 97415020
(2R)-1-(4-tert-butylphenyl)sulfonyl-2-(4-fluorophenyl)pyrrolidine
CID 51856123

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine (CID 90585750) is 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine is CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine?
The InChIKey is AWFUERJEIOKMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-21(2,3)17-11-13-20(14-12-17)28(25,26)22-15-7-8-18(22)16-27(23,24)19-9-5-4-6-10-19/h4-6,9-14,18H,7-8,15-16H2,1-3H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine?
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine has a molecular weight of 421.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 90585750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).