5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide

C14H12N2O4S — CID 102740539

IUPAC5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
SMILESCSc1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-14(18)12-8-10(17)4-7-13(12)16(19)20/h2-8,17H,1H3,(H,15,18)
InChIKeyAZLKFERJXOTZGP-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.27
Rot. Bonds4

About 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide

5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide (PubChem CID 102740539) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
PubChem CID102740539
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
SMILESCSc1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-14(18)12-8-10(17)4-7-13(12)16(19)20/h2-8,17H,1H3,(H,15,18)
InChIKeyAZLKFERJXOTZGP-UHFFFAOYSA-N
XLogP3.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

5-hydroxy-2-nitro-N-pyrimidin-5-ylbenzamide
CID 107588882
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55466112
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
N-(3-chloro-4-fluorophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27896493
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide
CID 102740712
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
N-(3-ethynylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740276
N-(3-cyanophenyl)-5-hydroxy-2-nitrobenzamide
CID 102740776
N-(3-cyanophenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27872899

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide?
The IUPAC name of 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide (CID 102740539) is 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide.
What is the SMILES notation for 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide?
The canonical SMILES for 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide is CSc1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide?
The InChIKey is AZLKFERJXOTZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-21-11-5-2-9(3-6-11)15-14(18)12-8-10(17)4-7-13(12)16(19)20/h2-8,17H,1H3,(H,15,18).
What are the key properties of 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide?
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide has a molecular weight of 304.33 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide is sourced from PubChem (CID 102740539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).