3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine

C13H17N3O3S — CID 82007596

IUPAC3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3COCCN3)nc12
InChIInChI=1S/C13H17N3O3S/c1-20(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-8-19-6-5-14-9/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyMEZYPPPQCKOUMT-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.50
Rot. Bonds3

About 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine

3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine (PubChem CID 82007596) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine.

Molecular Properties

Compound Name3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine
PubChem CID82007596
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine
SMILESCS(=O)(=O)c1cccc2[nH]c(CC3COCCN3)nc12
InChIInChI=1S/C13H17N3O3S/c1-20(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-8-19-6-5-14-9/h2-4,9,14H,5-8H2,1H3,(H,15,16)
InChIKeyMEZYPPPQCKOUMT-UHFFFAOYSA-N
XLogP0.50
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine?
The IUPAC name of 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine (CID 82007596) is 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine.
What is the SMILES notation for 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine?
The canonical SMILES for 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine is CS(=O)(=O)c1cccc2[nH]c(CC3COCCN3)nc12.
What is the InChIKey of 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine?
The InChIKey is MEZYPPPQCKOUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20(17,18)11-4-2-3-10-13(11)16-12(15-10)7-9-8-19-6-5-14-9/h2-4,9,14H,5-8H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine?
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine has a molecular weight of 295.36 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine is sourced from PubChem (CID 82007596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).