N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid

C12H17N3O2S — CID 594854

IUPACN,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid
SMILESCCN=S(=O)(O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C12H17N3O2S/c1-4-13-18(16,17)10-6-7-12-11(8-10)14-9(3)15(12)5-2/h6-8H,4-5H2,1-3H3,(H,13,16,17)
InChIKeyVXDAPJCHDIYRHV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.68
Rot. Bonds3

About N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid

N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid (PubChem CID 594854) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid.

Molecular Properties

Compound NameN,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid
PubChem CID594854
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid
SMILESCCN=S(=O)(O)c1ccc2c(c1)nc(C)n2CC
InChIInChI=1S/C12H17N3O2S/c1-4-13-18(16,17)10-6-7-12-11(8-10)14-9(3)15(12)5-2/h6-8H,4-5H2,1-3H3,(H,13,16,17)
InChIKeyVXDAPJCHDIYRHV-UHFFFAOYSA-N
XLogP2.68
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid?
The IUPAC name of N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid (CID 594854) is N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid.
What is the SMILES notation for N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid?
The canonical SMILES for N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid is CCN=S(=O)(O)c1ccc2c(c1)nc(C)n2CC.
What is the InChIKey of N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid?
The InChIKey is VXDAPJCHDIYRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-4-13-18(16,17)10-6-7-12-11(8-10)14-9(3)15(12)5-2/h6-8H,4-5H2,1-3H3,(H,13,16,17).
What are the key properties of N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid?
N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid has a molecular weight of 267.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-diethyl-2-methylbenzimidazole-5-sulfonimidic acid is sourced from PubChem (CID 594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).