5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole

C23H21N7O3S — CID 46226664

IUPAC5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1
InChIInChI=1S/C23H21N7O3S/c1-3-34(31,32)17-9-7-16(8-10-17)33-21-14-20-19(12-15(21)13-22-27-28-29-30(22)2)25-23(26-20)18-6-4-5-11-24-18/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyQMPWZGRVHHAAIP-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.33
Rot. Bonds7

About 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole

5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 46226664) has the molecular formula C23H21N7O3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole
PubChem CID46226664
Molecular FormulaC23H21N7O3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1
InChIInChI=1S/C23H21N7O3S/c1-3-34(31,32)17-9-7-16(8-10-17)33-21-14-20-19(12-15(21)13-22-27-28-29-30(22)2)25-23(26-20)18-6-4-5-11-24-18/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyQMPWZGRVHHAAIP-UHFFFAOYSA-N
XLogP3.33
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole (CID 46226664) is 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is QMPWZGRVHHAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3S/c1-3-34(31,32)17-9-7-16(8-10-17)33-21-14-20-19(12-15(21)13-22-27-28-29-30(22)2)25-23(26-20)18-6-4-5-11-24-18/h4-12,14H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole?
5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 475.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenoxy)-6-[(1-methyltetrazol-5-yl)methyl]-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 46226664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).