2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

C22H23FN2O5S — CID 140610855

IUPAC2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCO)c(N)c(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5S/c1-14-19(13-20(27)30-12-11-26)21(24)22(25(14)17-7-5-16(23)6-8-17)15-3-9-18(10-4-15)31(2,28)29/h3-10,26H,11-13,24H2,1-2H3
InChIKeyBIHAKXBWXMOLCY-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.66
Rot. Bonds7

About 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate

2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (PubChem CID 140610855) has the molecular formula C22H23FN2O5S and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.

Molecular Properties

Compound Name2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
PubChem CID140610855
Molecular FormulaC22H23FN2O5S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate
SMILESCc1c(CC(=O)OCCO)c(N)c(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN2O5S/c1-14-19(13-20(27)30-12-11-26)21(24)22(25(14)17-7-5-16(23)6-8-17)15-3-9-18(10-4-15)31(2,28)29/h3-10,26H,11-13,24H2,1-2H3
InChIKeyBIHAKXBWXMOLCY-UHFFFAOYSA-N
XLogP2.66
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The IUPAC name of 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate (CID 140610855) is 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate.
What is the SMILES notation for 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The canonical SMILES for 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is Cc1c(CC(=O)OCCO)c(N)c(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
The InChIKey is BIHAKXBWXMOLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S/c1-14-19(13-20(27)30-12-11-26)21(24)22(25(14)17-7-5-16(23)6-8-17)15-3-9-18(10-4-15)31(2,28)29/h3-10,26H,11-13,24H2,1-2H3.
What are the key properties of 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate?
2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate has a molecular weight of 446.50 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-[4-amino-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetate is sourced from PubChem (CID 140610855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).