2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine

C19H23NO5S2 — CID 90585735

IUPAC2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23NO5S2/c1-15-10-11-18(25-2)19(13-15)27(23,24)20-12-6-7-16(20)14-26(21,22)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3
InChIKeyPYHJPBKFMGNQID-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.63
Rot. Bonds6

About 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine

2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine (PubChem CID 90585735) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
PubChem CID90585735
Molecular FormulaC19H23NO5S2
Molecular Weight409.53 g/mol
Exact Mass409.10
IUPAC Name2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23NO5S2/c1-15-10-11-18(25-2)19(13-15)27(23,24)20-12-6-7-16(20)14-26(21,22)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3
InChIKeyPYHJPBKFMGNQID-UHFFFAOYSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonylmethyl)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90585734
2-(benzenesulfonylmethyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpyrrolidine
CID 90585751
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
2-(benzenesulfonylmethyl)-1-(4-tert-butylphenyl)sulfonylpyrrolidine
CID 90585750
2-(benzenesulfonylmethyl)-1-(3-phenylphenyl)sulfonylpyrrolidine
CID 90587549
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689
3-(2-ethylazepan-1-yl)sulfonyl-4-methoxyaniline
CID 104688731
2-(benzenesulfonylmethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 90585721
[(2S)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212367
2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 42065088
(2S)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8799587
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107215310

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine (CID 90585735) is 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine is COc1ccc(C)cc1S(=O)(=O)N1CCCC1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
The InChIKey is PYHJPBKFMGNQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-15-10-11-18(25-2)19(13-15)27(23,24)20-12-6-7-16(20)14-26(21,22)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3.
What are the key properties of 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine?
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine has a molecular weight of 409.53 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 90585735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).