N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide

C14H13N3O3S — CID 2795673

IUPACN-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Sc1ccccc1N
InChIInChI=1S/C14H13N3O3S/c1-9(18)16-12-8-10(17(19)20)6-7-14(12)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18)
InChIKeyQABFRATXHNDZJB-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.29
Rot. Bonds4

About N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide

N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide (PubChem CID 2795673) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
PubChem CID2795673
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCC(=O)Nc1cc([N+](=O)[O-])ccc1Sc1ccccc1N
InChIInChI=1S/C14H13N3O3S/c1-9(18)16-12-8-10(17(19)20)6-7-14(12)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18)
InChIKeyQABFRATXHNDZJB-UHFFFAOYSA-N
XLogP3.29
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide?
The IUPAC name of N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide (CID 2795673) is N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide.
What is the SMILES notation for N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide?
The canonical SMILES for N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide is CC(=O)Nc1cc([N+](=O)[O-])ccc1Sc1ccccc1N.
What is the InChIKey of N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide?
The InChIKey is QABFRATXHNDZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9(18)16-12-8-10(17(19)20)6-7-14(12)21-13-5-3-2-4-11(13)15/h2-8H,15H2,1H3,(H,16,18).
What are the key properties of N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide?
N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide has a molecular weight of 303.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminophenyl)sulfanyl-5-nitrophenyl]acetamide is sourced from PubChem (CID 2795673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).