4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine

C21H25N3O3S — CID 71454971

IUPAC4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine
SMILESCC(C)CS(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-15(2)14-28(25,26)17-8-9-18-19(12-17)23-21(22-18)24-10-11-27-20(13-24)16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyFYQMEPATKVNLTL-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.57
Rot. Bonds5

About 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine

4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine (PubChem CID 71454971) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine.

Molecular Properties

Compound Name4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine
PubChem CID71454971
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine
SMILESCC(C)CS(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H25N3O3S/c1-15(2)14-28(25,26)17-8-9-18-19(12-17)23-21(22-18)24-10-11-27-20(13-24)16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyFYQMEPATKVNLTL-UHFFFAOYSA-N
XLogP3.57
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine?
The IUPAC name of 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine (CID 71454971) is 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine.
What is the SMILES notation for 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine?
The canonical SMILES for 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine is CC(C)CS(=O)(=O)c1ccc2nc(N3CCOC(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine?
The InChIKey is FYQMEPATKVNLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15(2)14-28(25,26)17-8-9-18-19(12-17)23-21(22-18)24-10-11-27-20(13-24)16-6-4-3-5-7-16/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine?
4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine has a molecular weight of 399.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylpropylsulfonyl)-1H-benzimidazol-2-yl]-2-phenylmorpholine is sourced from PubChem (CID 71454971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).