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

C21H21NO4S — CID 138979643

IUPACmethyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H21NO4S/c1-15-8-10-18(11-9-15)27(24,25)20-13-17(14-22-20)19(21(23)26-2)12-16-6-4-3-5-7-16/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m1/s1
InChIKeyYGWGIRDFEBUZCK-LJQANCHMSA-N
MW383.47 g/mol
LogP3.66
Rot. Bonds6

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

methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate (PubChem CID 138979643) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
PubChem CID138979643
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C21H21NO4S/c1-15-8-10-18(11-9-15)27(24,25)20-13-17(14-22-20)19(21(23)26-2)12-16-6-4-3-5-7-16/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m1/s1
InChIKeyYGWGIRDFEBUZCK-LJQANCHMSA-N
XLogP3.66
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate (CID 138979643) is methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)c1c[nH]c(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
The InChIKey is YGWGIRDFEBUZCK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-15-8-10-18(11-9-15)27(24,25)20-13-17(14-22-20)19(21(23)26-2)12-16-6-4-3-5-7-16/h3-11,13-14,19,22H,12H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate?
methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate has a molecular weight of 383.47 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[5-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 138979643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).