2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine

C19H23NO3S — CID 101498741

IUPAC2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOC(c1ccccc1)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3S/c1-15-10-12-17(13-11-15)24(21,22)20-14-6-9-18(20)19(23-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-19H,6,9,14H2,1-2H3
InChIKeyHQBQMHNTNXMDOF-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.54
Rot. Bonds5

About 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine

2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 101498741) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID101498741
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCOC(c1ccccc1)C1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3S/c1-15-10-12-17(13-11-15)24(21,22)20-14-6-9-18(20)19(23-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-19H,6,9,14H2,1-2H3
InChIKeyHQBQMHNTNXMDOF-UHFFFAOYSA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate
CID 101497880
(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
2-propan-2-yl-1-(4-propan-2-ylphenyl)sulfonylpyrrolidine
CID 138998214
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine (CID 101498741) is 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine is COC(c1ccccc1)C1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is HQBQMHNTNXMDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-15-10-12-17(13-11-15)24(21,22)20-14-6-9-18(20)19(23-2)16-7-4-3-5-8-16/h3-5,7-8,10-13,18-19H,6,9,14H2,1-2H3.
What are the key properties of 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine?
2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 345.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 101498741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).