N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide

C22H20N2O3S — CID 1251350

IUPACN-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-15-6-12-19(13-7-15)28-14-17-8-10-18(11-9-17)22(25)23-20-4-3-5-21(16(20)2)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeySVHPCZCGYFTLBX-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.76
Rot. Bonds6

About N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide

N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide (PubChem CID 1251350) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
PubChem CID1251350
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1
InChIInChI=1S/C22H20N2O3S/c1-15-6-12-19(13-7-15)28-14-17-8-10-18(11-9-17)22(25)23-20-4-3-5-21(16(20)2)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeySVHPCZCGYFTLBX-UHFFFAOYSA-N
XLogP5.76
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methyl-3-nitrophenyl)-2-thienylcarboxamide
CID 839302
N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
2-(methylsulfanyl)-N-(3-nitrophenyl)benzamide
CID 1254124
N-(2-methyl-5-nitrophenyl)-2-(methylthio)benzamide
CID 2228893
N-(2-methyl-3-nitrophenyl)-2-(methylthio)benzamide
CID 2242312
N-(2-methyl-5-nitrophenyl)-4-biphenylcarboxamide
CID 721931
N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
CID 765272
4-methyl-N-(3-nitrophenyl)-5-phenyl-3-thiophenecarboxamide
CID 801366
4-methyl-3-nitro-N-[3-(propionylamino)phenyl]benzamide
CID 875993
N-(3-{[3-(3-nitrophenyl)acryloyl]amino}phenyl)-2-thiophenecarboxamide
CID 1334675
4-[2-(2,3-Dimethylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2533210
4-[2-(4-Methylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 2573090

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide (CID 1251350) is N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide is Cc1ccc(SCc2ccc(C(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)cc1.
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
The InChIKey is SVHPCZCGYFTLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-15-6-12-19(13-7-15)28-14-17-8-10-18(11-9-17)22(25)23-20-4-3-5-21(16(20)2)24(26)27/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide?
N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide has a molecular weight of 392.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 1251350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).