2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide

C18H13N3O3S — CID 70867902

IUPAC2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O3S/c22-18(20-13-4-3-11-19-12-13)16-5-1-2-6-17(16)25-15-9-7-14(8-10-15)21(23)24/h1-12H,(H,20,22)
InChIKeyJLMWNBBLWMAMTG-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.39
Rot. Bonds5

About 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide

2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide (PubChem CID 70867902) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
PubChem CID70867902
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O3S/c22-18(20-13-4-3-11-19-12-13)16-5-1-2-6-17(16)25-15-9-7-14(8-10-15)21(23)24/h1-12H,(H,20,22)
InChIKeyJLMWNBBLWMAMTG-UHFFFAOYSA-N
XLogP4.39
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.39
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'}

Analyze 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide
CID 59607062
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-(2-ethylphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1299111
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
N-(2-hydroxycyclopentyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 16666926
N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
CID 46424053
3-[(4-nitrophenyl)methyl]-N-pyridin-3-ylbenzamide
CID 70867896
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2231856
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
6-(4-nitrophenoxy)-N-pyridin-3-ylpyridine-3-carboxamide
CID 59607215

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide (CID 70867902) is 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide?
The InChIKey is JLMWNBBLWMAMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-18(20-13-4-3-11-19-12-13)16-5-1-2-6-17(16)25-15-9-7-14(8-10-15)21(23)24/h1-12H,(H,20,22).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide?
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide has a molecular weight of 351.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 70867902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).