N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

C24H23N3O4S — CID 26722166

IUPACN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-16-4-11-20(12-5-16)32-22-13-10-19(14-21(22)27(30)31)24(29)26(3)15-17-6-8-18(9-7-17)23(28)25-2/h4-14H,15H2,1-3H3,(H,25,28)
InChIKeyUWHDFWJOTKWYAU-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.69
Rot. Bonds7

About N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (PubChem CID 26722166) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
PubChem CID26722166
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(CN(C)C(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H23N3O4S/c1-16-4-11-20(12-5-16)32-22-13-10-19(14-21(22)27(30)31)24(29)26(3)15-17-6-8-18(9-7-17)23(28)25-2/h4-14H,15H2,1-3H3,(H,25,28)
InChIKeyUWHDFWJOTKWYAU-UHFFFAOYSA-N
XLogP4.69
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.69
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,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 8965565
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
CID 4842709
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (CID 26722166) is N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is CNC(=O)c1ccc(CN(C)C(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is UWHDFWJOTKWYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16-4-11-20(12-5-16)32-22-13-10-19(14-21(22)27(30)31)24(29)26(3)15-17-6-8-18(9-7-17)23(28)25-2/h4-14H,15H2,1-3H3,(H,25,28).
What are the key properties of N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 449.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 26722166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).