4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide

C17H13ClN4O6S — CID 2165561

IUPAC4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H13ClN4O6S/c1-10-8-16(20-28-10)21-29(26,27)13-5-3-12(4-6-13)19-17(23)14-7-2-11(18)9-15(14)22(24)25/h2-9H,1H3,(H,19,23)(H,20,21)
InChIKeyZINYYZAURMLSLK-UHFFFAOYSA-N
MW436.83 g/mol
LogP3.60
Rot. Bonds6

About 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide

4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide (PubChem CID 2165561) has the molecular formula C17H13ClN4O6S and a molecular weight of 436.83 g/mol. Its IUPAC name is 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide
PubChem CID2165561
Molecular FormulaC17H13ClN4O6S
Molecular Weight436.83 g/mol
Exact Mass436.02
IUPAC Name4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H13ClN4O6S/c1-10-8-16(20-28-10)21-29(26,27)13-5-3-12(4-6-13)19-17(23)14-7-2-11(18)9-15(14)22(24)25/h2-9H,1H3,(H,19,23)(H,20,21)
InChIKeyZINYYZAURMLSLK-UHFFFAOYSA-N
XLogP3.60
TPSA144.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 53.60
H-Bond Donors ≤ 52
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 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide (CID 2165561) is 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)no1.
What is the InChIKey of 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
The InChIKey is ZINYYZAURMLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O6S/c1-10-8-16(20-28-10)21-29(26,27)13-5-3-12(4-6-13)19-17(23)14-7-2-11(18)9-15(14)22(24)25/h2-9H,1H3,(H,19,23)(H,20,21).
What are the key properties of 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide?
4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide has a molecular weight of 436.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 2165561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).