N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide

C14H19N4O4S+ — CID 121416071

IUPACN,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide
SMILESCNC(=O)[N+]1(S(=O)(=O)NC2(C)CC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H18N4O4S/c1-14(8-9-14)16-23(21,22)18(12(19)15-2)11-7-5-4-6-10(11)17(3)13(18)20/h4-7,16H,8-9H2,1-3H3/p+1
InChIKeyVSBJKGPJAOYHEE-UHFFFAOYSA-O
MW339.40 g/mol
LogP1.29
Rot. Bonds3

About N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide

N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide (PubChem CID 121416071) has the molecular formula C14H19N4O4S+ and a molecular weight of 339.40 g/mol. Its IUPAC name is N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide.

Molecular Properties

Compound NameN,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide
PubChem CID121416071
Molecular FormulaC14H19N4O4S+
Molecular Weight339.40 g/mol
Exact Mass339.11
IUPAC NameN,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide
SMILESCNC(=O)[N+]1(S(=O)(=O)NC2(C)CC2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H18N4O4S/c1-14(8-9-14)16-23(21,22)18(12(19)15-2)11-7-5-4-6-10(11)17(3)13(18)20/h4-7,16H,8-9H2,1-3H3/p+1
InChIKeyVSBJKGPJAOYHEE-UHFFFAOYSA-O
XLogP1.29
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide?
The IUPAC name of N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide (CID 121416071) is N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide.
What is the SMILES notation for N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide?
The canonical SMILES for N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide is CNC(=O)[N+]1(S(=O)(=O)NC2(C)CC2)C(=O)N(C)c2ccccc21.
What is the InChIKey of N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide?
The InChIKey is VSBJKGPJAOYHEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O4S/c1-14(8-9-14)16-23(21,22)18(12(19)15-2)11-7-5-4-6-10(11)17(3)13(18)20/h4-7,16H,8-9H2,1-3H3/p+1.
What are the key properties of N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide?
N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-[(1-methylcyclopropyl)sulfamoyl]-2-oxobenzimidazol-1-ium-1-carboxamide is sourced from PubChem (CID 121416071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).