6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide

C17H12N4O3S — CID 59607062

IUPAC6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc(Sc2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C17H12N4O3S/c22-17(20-13-2-1-9-18-11-13)12-3-8-16(19-10-12)25-15-6-4-14(5-7-15)21(23)24/h1-11H,(H,20,22)
InChIKeyVRRPNHHEDGAIQL-UHFFFAOYSA-N
MW352.38 g/mol
LogP3.79
Rot. Bonds5

About 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide

6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide (PubChem CID 59607062) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide
PubChem CID59607062
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide
SMILESO=C(Nc1cccnc1)c1ccc(Sc2ccc([N+](=O)[O-])cc2)nc1
InChIInChI=1S/C17H12N4O3S/c22-17(20-13-2-1-9-18-11-13)12-3-8-16(19-10-12)25-15-6-4-14(5-7-15)21(23)24/h1-11H,(H,20,22)
InChIKeyVRRPNHHEDGAIQL-UHFFFAOYSA-N
XLogP3.79
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(4-nitrophenoxy)-N-pyridin-3-ylpyridine-3-carboxamide
CID 59607215
2-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylbenzamide
CID 70867902
ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
CID 143657426
3-[(4-nitrophenyl)methyl]-N-pyridin-3-ylbenzamide
CID 70867896
N-[3-[2-(4-nitrophenyl)sulfanylpropanoylamino]phenyl]pyridine-3-carboxamide
CID 46424053
4-fluoro-3-nitro-N-pyridin-3-ylbenzamide
CID 43215734
3-(methylamino)-4-nitro-N-pyridin-3-ylbenzamide
CID 62681560
4-hydroxy-N-pyridin-3-ylbenzamide
CID 15965764
6-cyclopropyl-N-pyridin-3-ylpyridine-3-carboxamide
CID 175906033
(4-nitrophenyl)methyl N-pyridin-3-ylcarbamate
CID 67585482
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
N-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188695

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide?
The IUPAC name of 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide (CID 59607062) is 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide is O=C(Nc1cccnc1)c1ccc(Sc2ccc([N+](=O)[O-])cc2)nc1.
What is the InChIKey of 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide?
The InChIKey is VRRPNHHEDGAIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-17(20-13-2-1-9-18-11-13)12-3-8-16(19-10-12)25-15-6-4-14(5-7-15)21(23)24/h1-11H,(H,20,22).
What are the key properties of 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide?
6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide has a molecular weight of 352.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)sulfanyl-N-pyridin-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 59607062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).