3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one

C10H13N3O3S — CID 66831544

IUPAC3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc2[nH]c(=O)n(CCN)c2c1
InChIInChI=1S/C10H13N3O3S/c1-17(15,16)7-2-3-8-9(6-7)13(5-4-11)10(14)12-8/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyIYOZKTXBOZDOJP-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.31
Rot. Bonds3

About 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one

3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one (PubChem CID 66831544) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one
PubChem CID66831544
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc2[nH]c(=O)n(CCN)c2c1
InChIInChI=1S/C10H13N3O3S/c1-17(15,16)7-2-3-8-9(6-7)13(5-4-11)10(14)12-8/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyIYOZKTXBOZDOJP-UHFFFAOYSA-N
XLogP-0.31
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one?
The IUPAC name of 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one (CID 66831544) is 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one is CS(=O)(=O)c1ccc2[nH]c(=O)n(CCN)c2c1.
What is the InChIKey of 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one?
The InChIKey is IYOZKTXBOZDOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-17(15,16)7-2-3-8-9(6-7)13(5-4-11)10(14)12-8/h2-3,6H,4-5,11H2,1H3,(H,12,14).
What are the key properties of 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one?
3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one has a molecular weight of 255.30 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-methylsulfonyl-1H-benzimidazol-2-one is sourced from PubChem (CID 66831544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).