3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

C27H37NO3S — CID 101137371

IUPAC3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CC(CCCC)(CCCC)C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H37NO3S/c1-6-8-18-27(19-9-7-2)20-22(4)28(26(27)24-12-10-11-13-25(24)31-5)32(29,30)23-16-14-21(3)15-17-23/h10-17,26H,4,6-9,18-20H2,1-3,5H3
InChIKeyQWOPXLVLCJBOFY-UHFFFAOYSA-N
MW455.66 g/mol
LogP7.02
Rot. Bonds10

About 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine

3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 101137371) has the molecular formula C27H37NO3S and a molecular weight of 455.66 g/mol. Its IUPAC name is 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID101137371
Molecular FormulaC27H37NO3S
Molecular Weight455.66 g/mol
Exact Mass455.25
IUPAC Name3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESC=C1CC(CCCC)(CCCC)C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H37NO3S/c1-6-8-18-27(19-9-7-2)20-22(4)28(26(27)24-12-10-11-13-25(24)31-5)32(29,30)23-16-14-21(3)15-17-23/h10-17,26H,4,6-9,18-20H2,1-3,5H3
InChIKeyQWOPXLVLCJBOFY-UHFFFAOYSA-N
XLogP7.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethenyl-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine
CID 15257948
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
2-(furan-2-yl)-3-methyl-5-methylidene-1-(4-methylphenyl)sulfonyl-3-(2-phenylethyl)pyrrolidine
CID 101137366
4-(4-fluorophenyl)-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 16757141
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
(2S)-2-(2-methoxyphenyl)-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine
CID 1362906
2-[(3S)-3-butyl-4-methyl-2-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]pyridine
CID 135008129
(2R,3R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]aziridine
CID 177413150
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
3-(4-ethylphenyl)sulfonyl-2-(2-methoxyphenyl)-1,3-thiazolidine
CID 3302390
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036

Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine (CID 101137371) is 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is C=C1CC(CCCC)(CCCC)C(c2ccccc2OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is QWOPXLVLCJBOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3S/c1-6-8-18-27(19-9-7-2)20-22(4)28(26(27)24-12-10-11-13-25(24)31-5)32(29,30)23-16-14-21(3)15-17-23/h10-17,26H,4,6-9,18-20H2,1-3,5H3.
What are the key properties of 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine?
3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 455.66 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-2-(2-methoxyphenyl)-5-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 101137371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).