1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one

C24H21ClN4O4S — CID 59729152

IUPAC1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-34(31,32)22-8-7-16(12-17(22)25)33-21-13-20-19(11-15(21)14-29-10-4-6-23(29)30)27-24(28-20)18-5-2-3-9-26-18/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,27,28)
InChIKeyLGGGTNLTGJWWEY-UHFFFAOYSA-N
MW496.98 g/mol
LogP4.60
Rot. Bonds6

About 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one

1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 59729152) has the molecular formula C24H21ClN4O4S and a molecular weight of 496.98 g/mol. Its IUPAC name is 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID59729152
Molecular FormulaC24H21ClN4O4S
Molecular Weight496.98 g/mol
Exact Mass496.10
IUPAC Name1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1Cl
InChIInChI=1S/C24H21ClN4O4S/c1-34(31,32)22-8-7-16(12-17(22)25)33-21-13-20-19(11-15(21)14-29-10-4-6-23(29)30)27-24(28-20)18-5-2-3-9-26-18/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,27,28)
InChIKeyLGGGTNLTGJWWEY-UHFFFAOYSA-N
XLogP4.60
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one (CID 59729152) is 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1Cl.
What is the InChIKey of 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is LGGGTNLTGJWWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4S/c1-34(31,32)22-8-7-16(12-17(22)25)33-21-13-20-19(11-15(21)14-29-10-4-6-23(29)30)27-24(28-20)18-5-2-3-9-26-18/h2-3,5,7-9,11-13H,4,6,10,14H2,1H3,(H,27,28).
What are the key properties of 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 496.98 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-chloro-4-methylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 59729152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).