4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide

C15H15N3O3S — CID 802403

IUPAC4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide
SMILESCCSc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3S/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19)
InChIKeyDLKKTXHJWRKHHD-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.66
Rot. Bonds5

About 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide

4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide (PubChem CID 802403) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide
PubChem CID802403
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide
SMILESCCSc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3S/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19)
InChIKeyDLKKTXHJWRKHHD-UHFFFAOYSA-N
XLogP3.66
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.66
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-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide?
The IUPAC name of 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide (CID 802403) is 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide?
The canonical SMILES for 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide is CCSc1ccc(C(=O)Nc2cccc(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide?
The InChIKey is DLKKTXHJWRKHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-22-13-8-7-11(9-12(13)18(20)21)15(19)17-14-6-4-5-10(2)16-14/h4-9H,3H2,1-2H3,(H,16,17,19).
What are the key properties of 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide?
4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide has a molecular weight of 317.37 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-(6-methyl-2-pyridinyl)-3-nitrobenzamide is sourced from PubChem (CID 802403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).