2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

C20H23N3O5S — CID 67239161

IUPAC2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCc1c(C#N)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C)n1CC(=O)O
InChIInChI=1S/C20H23N3O5S/c1-14-17(18(12-21)15(2)23(14)13-20(24)25)11-16-5-3-4-6-19(16)29(26,27)22-7-9-28-10-8-22/h3-6H,7-11,13H2,1-2H3,(H,24,25)
InChIKeyWUERAPLNNQXQPY-UHFFFAOYSA-N
MW417.49 g/mol
LogP1.67
Rot. Bonds6

About 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid

2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (PubChem CID 67239161) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
PubChem CID67239161
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid
SMILESCc1c(C#N)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C)n1CC(=O)O
InChIInChI=1S/C20H23N3O5S/c1-14-17(18(12-21)15(2)23(14)13-20(24)25)11-16-5-3-4-6-19(16)29(26,27)22-7-9-28-10-8-22/h3-6H,7-11,13H2,1-2H3,(H,24,25)
InChIKeyWUERAPLNNQXQPY-UHFFFAOYSA-N
XLogP1.67
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid (CID 67239161) is 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is Cc1c(C#N)c(Cc2ccccc2S(=O)(=O)N2CCOCC2)c(C)n1CC(=O)O.
What is the InChIKey of 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
The InChIKey is WUERAPLNNQXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-14-17(18(12-21)15(2)23(14)13-20(24)25)11-16-5-3-4-6-19(16)29(26,27)22-7-9-28-10-8-22/h3-6H,7-11,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid?
2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid has a molecular weight of 417.49 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-2,5-dimethyl-4-[(2-morpholin-4-ylsulfonylphenyl)methyl]pyrrol-1-yl]acetic acid is sourced from PubChem (CID 67239161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).