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

C15H15N3O3S — CID 47085170

IUPACN-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide
SMILESCCSc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H15N3O3S/c1-3-22-14-7-6-12(9-16-14)17-15(19)11-5-4-10(2)13(8-11)18(20)21/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyLHGKOFWVTOVSIB-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.66
Rot. Bonds5

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

N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide (PubChem CID 47085170) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide
PubChem CID47085170
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC NameN-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide
SMILESCCSc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C15H15N3O3S/c1-3-22-14-7-6-12(9-16-14)17-15(19)11-5-4-10(2)13(8-11)18(20)21/h4-9H,3H2,1-2H3,(H,17,19)
InChIKeyLHGKOFWVTOVSIB-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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Related Compounds

4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-(4-methyl-3-nitrophenyl)-2-methylsulfanylpyridine-4-carboxamide
CID 60567323
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274

Frequently Asked Questions

What is the IUPAC name of N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide (CID 47085170) is N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide is CCSc1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The InChIKey is LHGKOFWVTOVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-3-22-14-7-6-12(9-16-14)17-15(19)11-5-4-10(2)13(8-11)18(20)21/h4-9H,3H2,1-2H3,(H,17,19).
What are the key properties of N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide?
N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-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 N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 47085170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).