N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide

C15H14N2O3S — CID 2206801

IUPACN-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-11-7-8-12(9-14(11)17(19)20)16-15(18)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,18)
InChIKeyWUHWKDDDOAPKGM-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.63
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide

N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide (PubChem CID 2206801) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
PubChem CID2206801
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O3S/c1-11-7-8-12(9-14(11)17(19)20)16-15(18)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,18)
InChIKeyWUHWKDDDOAPKGM-UHFFFAOYSA-N
XLogP3.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2227865
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 3135779
N-(4-fluoro-3-nitrophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 9212079
N-(4-methyl-3-nitrophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2209290
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746
N-(4-methyl-3-nitrophenyl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3135824
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 41225160
2-(4-acetamidophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)acetamide
CID 2080436
N-(4-methyl-3-nitrophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46827125
2-[[5-(1-benzofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2226207
2-[[5-(3-hydroxynaphthalen-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 1300419

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide (CID 2206801) is N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide is Cc1ccc(NC(=O)CSc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide?
The InChIKey is WUHWKDDDOAPKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11-7-8-12(9-14(11)17(19)20)16-15(18)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide?
N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide has a molecular weight of 302.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 2206801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).