N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

C16H16N2O4S — CID 78783584

IUPACN-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Sc2ccc(C(=O)NCCO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23-15-7-4-12(10-14(15)18(21)22)16(20)17-8-9-19/h2-7,10,19H,8-9H2,1H3,(H,17,20)
InChIKeyZBIMZPZBIHNGLR-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.78
Rot. Bonds6

About N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide

N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (PubChem CID 78783584) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
PubChem CID78783584
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameN-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
SMILESCc1ccc(Sc2ccc(C(=O)NCCO)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23-15-7-4-12(10-14(15)18(21)22)16(20)17-8-9-19/h2-7,10,19H,8-9H2,1H3,(H,17,20)
InChIKeyZBIMZPZBIHNGLR-UHFFFAOYSA-N
XLogP2.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
N-[2-[ethyl(hydroxymethyl)amino]ethyl]-4-(4-fluorophenyl)sulfanyl-3-nitrobenzamide
CID 139441213
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
CID 4842709
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065012
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 129065031
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
4-methyl-N-[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24575004

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide (CID 78783584) is N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is Cc1ccc(Sc2ccc(C(=O)NCCO)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
The InChIKey is ZBIMZPZBIHNGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-2-5-13(6-3-11)23-15-7-4-12(10-14(15)18(21)22)16(20)17-8-9-19/h2-7,10,19H,8-9H2,1H3,(H,17,20).
What are the key properties of N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide?
N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide has a molecular weight of 332.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 78783584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).