4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide

C15H15N3O3S — CID 17402957

IUPAC4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
SMILESCSc1ccc(C(=O)NC(C)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3S/c1-10(12-5-3-4-8-16-12)17-15(19)11-6-7-14(22-2)13(9-11)18(20)21/h3-10H,1-2H3,(H,17,19)
InChIKeyYVEMZFKSXDLEAD-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.20
Rot. Bonds5

About 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide

4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide (PubChem CID 17402957) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
PubChem CID17402957
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide
SMILESCSc1ccc(C(=O)NC(C)c2ccccn2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3S/c1-10(12-5-3-4-8-16-12)17-15(19)11-6-7-14(22-2)13(9-11)18(20)21/h3-10H,1-2H3,(H,17,19)
InChIKeyYVEMZFKSXDLEAD-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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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Related Compounds

3-nitro-N-(1-pyridin-2-ylethyl)-4-(1-pyridin-2-ylethylamino)benzamide
CID 55996168
(2R)-3-methyl-2-[[3-nitro-4-(1-pyridin-2-ylethylamino)benzoyl]amino]butanoic acid
CID 119368767
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-methylsulfanyl-3-nitro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 112826642
N-ethyl-3-nitro-4-[[(1R)-1-pyridin-2-ylethyl]amino]benzamide
CID 94459880
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
2-nitro-N-(1-pyridin-2-ylethylcarbamoyl)benzeneamine oxide
CID 88806673
2-fluoro-5-nitro-N-(1-pyridin-2-ylethyl)benzamide
CID 43524403
4-tert-butyl-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 35939821
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
3-amino-4-methyl-N-(1-pyridin-2-ylethyl)benzamide
CID 43524264
4-(2-phenylethynyl)-N-(1-pyridin-2-ylethyl)benzamide
CID 24645517

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide (CID 17402957) is 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide is CSc1ccc(C(=O)NC(C)c2ccccn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide?
The InChIKey is YVEMZFKSXDLEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10(12-5-3-4-8-16-12)17-15(19)11-6-7-14(22-2)13(9-11)18(20)21/h3-10H,1-2H3,(H,17,19).
What are the key properties of 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide?
4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide has a molecular weight of 317.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-(1-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 17402957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).