N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide

C15H14N4O5S — CID 2972143

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O5S/c1-17-11-8-7-10(9-13(11)18(2)15(17)20)16-25(23,24)14-6-4-3-5-12(14)19(21)22/h3-9,16H,1-2H3
InChIKeyXBVDZNROKFMWLL-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.59
Rot. Bonds4

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide (PubChem CID 2972143) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide
PubChem CID2972143
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21
InChIInChI=1S/C15H14N4O5S/c1-17-11-8-7-10(9-13(11)18(2)15(17)20)16-25(23,24)14-6-4-3-5-12(14)19(21)22/h3-9,16H,1-2H3
InChIKeyXBVDZNROKFMWLL-UHFFFAOYSA-N
XLogP1.59
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide (CID 2972143) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide is Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide?
The InChIKey is XBVDZNROKFMWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c1-17-11-8-7-10(9-13(11)18(2)15(17)20)16-25(23,24)14-6-4-3-5-12(14)19(21)22/h3-9,16H,1-2H3.
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide has a molecular weight of 362.37 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2972143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).