N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide

C25H26N4O4S — CID 46226729

IUPACN-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
SMILESCCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O
InChIInChI=1S/C25H26N4O4S/c1-4-29(17(3)30)16-18-14-22-23(28-25(27-22)21-8-6-7-13-26-21)15-24(18)33-19-9-11-20(12-10-19)34(31,32)5-2/h6-15H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyKTHKNAAVLHKTSD-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.58
Rot. Bonds8

About N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide

N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide (PubChem CID 46226729) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
PubChem CID46226729
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC NameN-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
SMILESCCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O
InChIInChI=1S/C25H26N4O4S/c1-4-29(17(3)30)16-18-14-22-23(28-25(27-22)21-8-6-7-13-26-21)15-24(18)33-19-9-11-20(12-10-19)34(31,32)5-2/h6-15H,4-5,16H2,1-3H3,(H,27,28)
InChIKeyKTHKNAAVLHKTSD-UHFFFAOYSA-N
XLogP4.58
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The IUPAC name of N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide (CID 46226729) is N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The canonical SMILES for N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide is CCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O.
What is the InChIKey of N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The InChIKey is KTHKNAAVLHKTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-29(17(3)30)16-18-14-22-23(28-25(27-22)21-8-6-7-13-26-21)15-24(18)33-19-9-11-20(12-10-19)34(31,32)5-2/h6-15H,4-5,16H2,1-3H3,(H,27,28).
What are the key properties of N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide has a molecular weight of 478.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46226729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).