methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate

C22H23NO4S — CID 138979642

IUPACmethyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H23NO4S/c1-15-4-8-17(9-5-15)12-20(22(24)27-3)18-13-21(23-14-18)28(25,26)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3/t20-/m1/s1
InChIKeyWTNIDHLHPJXSEJ-HXUWFJFHSA-N
MW397.50 g/mol
LogP3.96
Rot. Bonds6

About methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate

methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate (PubChem CID 138979642) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate
PubChem CID138979642
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namemethyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H23NO4S/c1-15-4-8-17(9-5-15)12-20(22(24)27-3)18-13-21(23-14-18)28(25,26)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3/t20-/m1/s1
InChIKeyWTNIDHLHPJXSEJ-HXUWFJFHSA-N
XLogP3.96
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate (CID 138979642) is methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate is COC(=O)[C@H](Cc1ccc(C)cc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate?
The InChIKey is WTNIDHLHPJXSEJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-15-4-8-17(9-5-15)12-20(22(24)27-3)18-13-21(23-14-18)28(25,26)19-10-6-16(2)7-11-19/h4-11,13-14,20,23H,12H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate?
methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 397.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-methylphenyl)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 138979642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).