N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide

C17H14N4O3S — CID 51112968

IUPACN-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESCN(C(=O)CSc1nncc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O3S/c1-20(13-6-8-14(9-7-13)21(23)24)16(22)11-25-17-15-5-3-2-4-12(15)10-18-19-17/h2-10H,11H2,1H3
InChIKeySPJQFECCEFZGQY-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.29
Rot. Bonds5

About N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide

N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide (PubChem CID 51112968) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
PubChem CID51112968
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
SMILESCN(C(=O)CSc1nncc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N4O3S/c1-20(13-6-8-14(9-7-13)21(23)24)16(22)11-25-17-15-5-3-2-4-12(15)10-18-19-17/h2-10H,11H2,1H3
InChIKeySPJQFECCEFZGQY-UHFFFAOYSA-N
XLogP3.29
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
N-(2-cyano-4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 5071488
N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 36732398
2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46683652
N-[3-(dimethylamino)propyl]-2-phthalazin-1-ylsulfanylacetamide
CID 6411504
N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41162957
N-(2-methylpropyl)-2-phthalazin-1-ylsulfanylacetamide
CID 47154239
N-[(2R)-2-hydroxypropyl]-2-phthalazin-1-ylsulfanylacetamide
CID 40543272
N-methyl-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]-N-phenylacetamide
CID 4652527
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24566147
2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24602409

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The IUPAC name of N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide (CID 51112968) is N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide.
What is the SMILES notation for N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The canonical SMILES for N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide is CN(C(=O)CSc1nncc2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
The InChIKey is SPJQFECCEFZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-20(13-6-8-14(9-7-13)21(23)24)16(22)11-25-17-15-5-3-2-4-12(15)10-18-19-17/h2-10H,11H2,1H3.
What are the key properties of N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide?
N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide has a molecular weight of 354.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide is sourced from PubChem (CID 51112968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).