2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid

C21H21ClN2O7S — CID 90716056

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid
SMILESCn1c(O)c(CO)n(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1=O
InChIInChI=1S/C21H21ClN2O7S/c1-23-19(26)18(11-25)24(21(23)29)10-15(20(27)28)12-32(30,31)17-8-4-14(5-9-17)13-2-6-16(22)7-3-13/h2-9,15,25-26H,10-12H2,1H3,(H,27,28)
InChIKeyNTPZJOVWKAXFRL-UHFFFAOYSA-N
MW480.93 g/mol
LogP1.88
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid (PubChem CID 90716056) has the molecular formula C21H21ClN2O7S and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid
PubChem CID90716056
Molecular FormulaC21H21ClN2O7S
Molecular Weight480.93 g/mol
Exact Mass480.08
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid
SMILESCn1c(O)c(CO)n(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1=O
InChIInChI=1S/C21H21ClN2O7S/c1-23-19(26)18(11-25)24(21(23)29)10-15(20(27)28)12-32(30,31)17-8-4-14(5-9-17)13-2-6-16(22)7-3-13/h2-9,15,25-26H,10-12H2,1H3,(H,27,28)
InChIKeyNTPZJOVWKAXFRL-UHFFFAOYSA-N
XLogP1.88
TPSA138.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid (CID 90716056) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid is Cn1c(O)c(CO)n(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)c1=O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid?
The InChIKey is NTPZJOVWKAXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O7S/c1-23-19(26)18(11-25)24(21(23)29)10-15(20(27)28)12-32(30,31)17-8-4-14(5-9-17)13-2-6-16(22)7-3-13/h2-9,15,25-26H,10-12H2,1H3,(H,27,28).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid has a molecular weight of 480.93 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid is sourced from PubChem (CID 90716056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).