1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H20N4O3S — CID 16760736

IUPAC1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc2c(c1)nc1c(C#N)c(C)cc(Nc3ccc(S(=O)(=O)CCO)cc3)n12
InChIInChI=1S/C22H20N4O3S/c1-14-3-8-20-19(11-14)25-22-18(13-23)15(2)12-21(26(20)22)24-16-4-6-17(7-5-16)30(28,29)10-9-27/h3-8,11-12,24,27H,9-10H2,1-2H3
InChIKeyMZXPMZUSHZXBEM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 16760736) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID16760736
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1ccc2c(c1)nc1c(C#N)c(C)cc(Nc3ccc(S(=O)(=O)CCO)cc3)n12
InChIInChI=1S/C22H20N4O3S/c1-14-3-8-20-19(11-14)25-22-18(13-23)15(2)12-21(26(20)22)24-16-4-6-17(7-5-16)30(28,29)10-9-27/h3-8,11-12,24,27H,9-10H2,1-2H3
InChIKeyMZXPMZUSHZXBEM-UHFFFAOYSA-N
XLogP3.49
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 16760736) is 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1ccc2c(c1)nc1c(C#N)c(C)cc(Nc3ccc(S(=O)(=O)CCO)cc3)n12.
What is the InChIKey of 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is MZXPMZUSHZXBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-14-3-8-20-19(11-14)25-22-18(13-23)15(2)12-21(26(20)22)24-16-4-6-17(7-5-16)30(28,29)10-9-27/h3-8,11-12,24,27H,9-10H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 420.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylsulfonyl)anilino]-3,7-dimethylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 16760736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).