4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide

C21H19N3O3S — CID 112761243

IUPAC4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
SMILESCc1ccc(Sc2ccc(C(=O)NC(C)c3ccncc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O3S/c1-14-3-6-18(7-4-14)28-20-8-5-17(13-19(20)24(26)27)21(25)23-15(2)16-9-11-22-12-10-16/h3-13,15H,1-2H3,(H,23,25)
InChIKeyDEUOGKWAFGJOMO-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.94
Rot. Bonds6

About 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide

4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide (PubChem CID 112761243) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
PubChem CID112761243
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
SMILESCc1ccc(Sc2ccc(C(=O)NC(C)c3ccncc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H19N3O3S/c1-14-3-6-18(7-4-14)28-20-8-5-17(13-19(20)24(26)27)21(25)23-15(2)16-9-11-22-12-10-16/h3-13,15H,1-2H3,(H,23,25)
InChIKeyDEUOGKWAFGJOMO-UHFFFAOYSA-N
XLogP4.94
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.94
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

3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
CID 4842709
4-[2-nitro-4-(3-nitro-4-pyridin-4-ylsulfanylphenyl)sulfanylphenyl]sulfanylpyridine
CID 145339218
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide (CID 112761243) is 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide is Cc1ccc(Sc2ccc(C(=O)NC(C)c3ccncc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide?
The InChIKey is DEUOGKWAFGJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-3-6-18(7-4-14)28-20-8-5-17(13-19(20)24(26)27)21(25)23-15(2)16-9-11-22-12-10-16/h3-13,15H,1-2H3,(H,23,25).
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide?
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide has a molecular weight of 393.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide is sourced from PubChem (CID 112761243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).