N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide

C18H19N3O4S — CID 8965223

IUPACN-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-19-18(23)14-5-3-13(4-6-14)11-20(2)17(22)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,23)
InChIKeySRMYAVQAJITUFT-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.71
Rot. Bonds7

About N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide

N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide (PubChem CID 8965223) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
PubChem CID8965223
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H19N3O4S/c1-19-18(23)14-5-3-13(4-6-14)11-20(2)17(22)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,23)
InChIKeySRMYAVQAJITUFT-UHFFFAOYSA-N
XLogP2.71
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.71
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-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
methyl 2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]acetate
CID 43407500
N-methyl-4-[[methyl-(4-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541991
N-methyl-4-[(N-methyl-2,4-dinitroanilino)methyl]benzamide
CID 26448032
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132228
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[(4-nitrophenyl)methyl]azanium
CID 9003026
4-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 51233025
4-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-4-oxobutanoic acid
CID 60699252
2-[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]-N-(4-methylphenyl)acetamide
CID 9494019
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide?
The IUPAC name of N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide (CID 8965223) is N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide.
What is the SMILES notation for N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide?
The canonical SMILES for N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide is CNC(=O)c1ccc(CN(C)C(=O)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide?
The InChIKey is SRMYAVQAJITUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-19-18(23)14-5-3-13(4-6-14)11-20(2)17(22)12-26-16-9-7-15(8-10-16)21(24)25/h3-10H,11-12H2,1-2H3,(H,19,23).
What are the key properties of N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide?
N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide has a molecular weight of 373.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[methyl-[2-(4-nitrophenyl)sulfanylacetyl]amino]methyl]benzamide is sourced from PubChem (CID 8965223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).