2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine

C21H27NO4S2 — CID 90585751

IUPAC2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H27NO4S2/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)22-12-8-9-19(22)14-27(23,24)20-10-6-5-7-11-20/h5-7,10-11,13,19H,8-9,12,14H2,1-4H3
InChIKeyUHTYJTFFVWYTRV-UHFFFAOYSA-N
MW421.58 g/mol
LogP3.55
Rot. Bonds5

About 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine

2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine (PubChem CID 90585751) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
PubChem CID90585751
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Name2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H27NO4S2/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)22-12-8-9-19(22)14-27(23,24)20-10-6-5-7-11-20/h5-7,10-11,13,19H,8-9,12,14H2,1-4H3
InChIKeyUHTYJTFFVWYTRV-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
2-(benzenesulfonylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine
CID 90585727
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
(2S)-2-(benzenesulfonylmethyl)-1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 97415020
1-(3,4-dimethylphenyl)sulfonyl-2-ethylpyrrolidine
CID 110429015
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 90585577
[1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988815

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine (CID 90585751) is 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine is Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine?
The InChIKey is UHTYJTFFVWYTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-15-13-16(2)18(4)21(17(15)3)28(25,26)22-12-8-9-19(22)14-27(23,24)20-10-6-5-7-11-20/h5-7,10-11,13,19H,8-9,12,14H2,1-4H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine?
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine has a molecular weight of 421.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 90585751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).