5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide

C22H20N2O4S — CID 55847174

IUPAC5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C22H20N2O4S/c1-29-19-10-11-21(24(26)27)20(13-19)22(25)23-14-17-8-5-9-18(12-17)28-15-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyNXHQILMEKPVTDX-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.83
Rot. Bonds8

About 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide

5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide (PubChem CID 55847174) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
PubChem CID55847174
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C22H20N2O4S/c1-29-19-10-11-21(24(26)27)20(13-19)22(25)23-14-17-8-5-9-18(12-17)28-15-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyNXHQILMEKPVTDX-UHFFFAOYSA-N
XLogP4.83
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.83
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

N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-[(6-methoxy-3-pyridinyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51306207
5-methylsulfanyl-2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052978
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitro-N-(3-phenylsulfanylpropyl)benzamide
CID 27828924
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
2-nitro-N-(3-phenylmethoxyphenyl)benzamide
CID 17085980
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide (CID 55847174) is 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide is CSc1ccc([N+](=O)[O-])c(C(=O)NCc2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
The InChIKey is NXHQILMEKPVTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-29-19-10-11-21(24(26)27)20(13-19)22(25)23-14-17-8-5-9-18(12-17)28-15-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide?
5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-[(3-phenylmethoxyphenyl)methyl]benzamide is sourced from PubChem (CID 55847174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).