4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

C18H14ClN7O7S — CID 2836592

IUPAC4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1
InChIInChI=1S/C18H14ClN7O7S/c1-31-14-8-13(21-18(22-14)32-2)25-34(29,30)10-5-3-9(4-6-10)20-12-7-11(19)15-16(24-33-23-15)17(12)26(27)28/h3-8,20H,1-2H3,(H,21,22,25)
InChIKeyZCOHFNHQEHHXQG-UHFFFAOYSA-N
MW507.87 g/mol
LogP3.14
Rot. Bonds8

About 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide

4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (PubChem CID 2836592) has the molecular formula C18H14ClN7O7S and a molecular weight of 507.87 g/mol. Its IUPAC name is 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
PubChem CID2836592
Molecular FormulaC18H14ClN7O7S
Molecular Weight507.87 g/mol
Exact Mass507.04
IUPAC Name4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1
InChIInChI=1S/C18H14ClN7O7S/c1-31-14-8-13(21-18(22-14)32-2)25-34(29,30)10-5-3-9(4-6-10)20-12-7-11(19)15-16(24-33-23-15)17(12)26(27)28/h3-8,20H,1-2H3,(H,21,22,25)
InChIKeyZCOHFNHQEHHXQG-UHFFFAOYSA-N
XLogP3.14
TPSA184.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide 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 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (CID 2836592) is 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is COc1cc(NS(=O)(=O)c2ccc(Nc3cc(Cl)c4nonc4c3[N+](=O)[O-])cc2)nc(OC)n1.
What is the InChIKey of 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
The InChIKey is ZCOHFNHQEHHXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O7S/c1-31-14-8-13(21-18(22-14)32-2)25-34(29,30)10-5-3-9(4-6-10)20-12-7-11(19)15-16(24-33-23-15)17(12)26(27)28/h3-8,20H,1-2H3,(H,21,22,25).
What are the key properties of 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide?
4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide has a molecular weight of 507.87 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-4-nitro-2,1,3-benzoxadiazol-5-yl)amino]-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 2836592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).