N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide

C15H15N3O3S — CID 86911962

IUPACN-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C15H15N3O3S/c1-17(10-11-4-3-7-16-9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21/h3-9H,10H2,1-2H3
InChIKeyGZLUBXMCHDPVAI-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.98
Rot. Bonds5

About N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide

N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 86911962) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID86911962
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)N(C)Cc2cccnc2)c1
InChIInChI=1S/C15H15N3O3S/c1-17(10-11-4-3-7-16-9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21/h3-9H,10H2,1-2H3
InChIKeyGZLUBXMCHDPVAI-UHFFFAOYSA-N
XLogP2.98
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
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-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
2-(2-fluorophenyl)sulfanyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 78832215
3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 113240917
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 55452574
2-amino-4-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 63109669
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 43401146
2-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 47097163
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851
2-hydrazinyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62243618
N-methyl-2-phenylsulfanyl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 78770888
3,5-dihydroxy-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 103891587
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 86911962) is N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)N(C)Cc2cccnc2)c1.
What is the InChIKey of N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is GZLUBXMCHDPVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-17(10-11-4-3-7-16-9-11)15(19)13-8-12(22-2)5-6-14(13)18(20)21/h3-9H,10H2,1-2H3.
What are the key properties of N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide?
N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 317.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 86911962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).