2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine

C12H17N3O2S — CID 64630141

IUPAC2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NC(C)CS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-8(7-18(3,16)17)13-10-4-5-11-12(6-10)15-9(2)14-11/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyBOKDWIYMNVVCLI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.72
Rot. Bonds4

About 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine

2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine (PubChem CID 64630141) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine
PubChem CID64630141
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine
SMILESCc1nc2ccc(NC(C)CS(C)(=O)=O)cc2[nH]1
InChIInChI=1S/C12H17N3O2S/c1-8(7-18(3,16)17)13-10-4-5-11-12(6-10)15-9(2)14-11/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyBOKDWIYMNVVCLI-UHFFFAOYSA-N
XLogP1.72
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine (CID 64630141) is 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine is Cc1nc2ccc(NC(C)CS(C)(=O)=O)cc2[nH]1.
What is the InChIKey of 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine?
The InChIKey is BOKDWIYMNVVCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(7-18(3,16)17)13-10-4-5-11-12(6-10)15-9(2)14-11/h4-6,8,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine?
2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine has a molecular weight of 267.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylsulfonylpropan-2-yl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 64630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).