N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide

C17H17N5O5S — CID 141108322

IUPACN-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C17H17N5O5S/c1-10(2)28(26,27)21-15-9-12(6-7-14(15)20-17(21)18)19-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H2,18,20)(H,19,23)
InChIKeyOGNQJUHPJUDQFZ-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.37
Rot. Bonds5

About N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide

N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide (PubChem CID 141108322) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide
PubChem CID141108322
Molecular FormulaC17H17N5O5S
Molecular Weight403.42 g/mol
Exact Mass403.10
IUPAC NameN-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide
SMILESCC(C)S(=O)(=O)n1c(N)nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc21
InChIInChI=1S/C17H17N5O5S/c1-10(2)28(26,27)21-15-9-12(6-7-14(15)20-17(21)18)19-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H2,18,20)(H,19,23)
InChIKeyOGNQJUHPJUDQFZ-UHFFFAOYSA-N
XLogP2.37
TPSA150.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide?
The IUPAC name of N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide (CID 141108322) is N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide is CC(C)S(=O)(=O)n1c(N)nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc21.
What is the InChIKey of N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide?
The InChIKey is OGNQJUHPJUDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-10(2)28(26,27)21-15-9-12(6-7-14(15)20-17(21)18)19-16(23)11-4-3-5-13(8-11)22(24)25/h3-10H,1-2H3,(H2,18,20)(H,19,23).
What are the key properties of N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide?
N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide has a molecular weight of 403.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-3-propan-2-ylsulfonylbenzimidazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 141108322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).