N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide

C15H15N3O4S — CID 51306207

IUPACN-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc(SC)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H15N3O4S/c1-22-14-6-3-10(8-16-14)9-17-15(19)12-7-11(23-2)4-5-13(12)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyGWUCQCSBTCIYEC-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.65
Rot. Bonds6

About N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide

N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 51306207) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID51306207
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC NameN-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1ccc(CNC(=O)c2cc(SC)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C15H15N3O4S/c1-22-14-6-3-10(8-16-14)9-17-15(19)12-7-11(23-2)4-5-13(12)18(20)21/h3-8H,9H2,1-2H3,(H,17,19)
InChIKeyGWUCQCSBTCIYEC-UHFFFAOYSA-N
XLogP2.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
2-chloro-N-[(6-methoxy-3-pyridinyl)methyl]-4-nitrobenzamide
CID 51316838
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 55847174
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
2,4-difluoro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 47136619
2,5-difluoro-N-[(6-methoxy-3-pyridinyl)methyl]benzamide
CID 47136692

Frequently Asked Questions

What is the IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide (CID 51306207) is N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide is COc1ccc(CNC(=O)c2cc(SC)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is GWUCQCSBTCIYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-22-14-6-3-10(8-16-14)9-17-15(19)12-7-11(23-2)4-5-13(12)18(20)21/h3-8H,9H2,1-2H3,(H,17,19).
What are the key properties of N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 333.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 51306207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).