N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide

C17H18N2O4S — CID 32604919

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCOCc1ccccc1CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-23-11-13-6-4-3-5-12(13)10-18-17(20)15-9-14(24-2)7-8-16(15)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyRXAMJPHHCUFVCI-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.39
Rot. Bonds7

About N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide

N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 32604919) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
PubChem CID32604919
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
SMILESCOCc1ccccc1CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-23-11-13-6-4-3-5-12(13)10-18-17(20)15-9-14(24-2)7-8-16(15)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyRXAMJPHHCUFVCI-UHFFFAOYSA-N
XLogP3.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
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

methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
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N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 32602817
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2-ethylphenyl)-5-methylsulfanyl-2-nitrobenzamide
CID 27895530
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
4-hydroxy-N-[[2-(methoxymethyl)phenyl]methyl]-3-nitrobenzamide
CID 99717489
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51306207
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
5-methylsulfanyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2-nitrobenzamide
CID 38543293

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide (CID 32604919) is N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide is COCc1ccccc1CNC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is RXAMJPHHCUFVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-23-11-13-6-4-3-5-12(13)10-18-17(20)15-9-14(24-2)7-8-16(15)19(21)22/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide?
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 346.41 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 32604919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).