4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

C21H19N3O3S — CID 1270429

IUPAC4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
SMILESCCSc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3S/c1-2-28-20-8-5-17(14-19(20)24(26)27)21(25)23-18-6-3-15(4-7-18)13-16-9-11-22-12-10-16/h3-12,14H,2,13H2,1H3,(H,23,25)
InChIKeyVHAXREBBRPJMDX-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.94
Rot. Bonds7

About 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide

4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (PubChem CID 1270429) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
PubChem CID1270429
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
SMILESCCSc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3S/c1-2-28-20-8-5-17(14-19(20)24(26)27)21(25)23-18-6-3-15(4-7-18)13-16-9-11-22-12-10-16/h3-12,14H,2,13H2,1H3,(H,23,25)
InChIKeyVHAXREBBRPJMDX-UHFFFAOYSA-N
XLogP4.94
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The IUPAC name of 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide (CID 1270429) is 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide.
What is the SMILES notation for 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The canonical SMILES for 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is CCSc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
The InChIKey is VHAXREBBRPJMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-28-20-8-5-17(14-19(20)24(26)27)21(25)23-18-6-3-15(4-7-18)13-16-9-11-22-12-10-16/h3-12,14H,2,13H2,1H3,(H,23,25).
What are the key properties of 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide?
4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide has a molecular weight of 393.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide is sourced from PubChem (CID 1270429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).