4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

C18H18ClN3O6S — CID 2963221

IUPAC4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O6S/c19-12-3-8-16(17(10-12)22(24)25)18(23)21-13-4-6-15(7-5-13)29(26,27)20-11-14-2-1-9-28-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23)
InChIKeyKRTVYKWFEMJFPO-UHFFFAOYSA-N
MW439.88 g/mol
LogP2.96
Rot. Bonds7

About 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide

4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (PubChem CID 2963221) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
PubChem CID2963221
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O6S/c19-12-3-8-16(17(10-12)22(24)25)18(23)21-13-4-6-15(7-5-13)29(26,27)20-11-14-2-1-9-28-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23)
InChIKeyKRTVYKWFEMJFPO-UHFFFAOYSA-N
XLogP2.96
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide 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-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide (CID 2963221) is 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
The InChIKey is KRTVYKWFEMJFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c19-12-3-8-16(17(10-12)22(24)25)18(23)21-13-4-6-15(7-5-13)29(26,27)20-11-14-2-1-9-28-14/h3-8,10,14,20H,1-2,9,11H2,(H,21,23).
What are the key properties of 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide?
4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide has a molecular weight of 439.88 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 2963221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).