2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide

C21H19N3O3S — CID 18894428

IUPAC2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(N)c1)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-14-12-17(24(26)27)10-11-19(14)23-21(25)20(15-6-3-2-4-7-15)28-18-9-5-8-16(22)13-18/h2-13,20H,22H2,1H3,(H,23,25)
InChIKeyHCUCMWCCVMMPIS-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.96
Rot. Bonds6

About 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide

2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide (PubChem CID 18894428) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
PubChem CID18894428
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(N)c1)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c1-14-12-17(24(26)27)10-11-19(14)23-21(25)20(15-6-3-2-4-7-15)28-18-9-5-8-16(22)13-18/h2-13,20H,22H2,1H3,(H,23,25)
InChIKeyHCUCMWCCVMMPIS-UHFFFAOYSA-N
XLogP4.96
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.96
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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Related Compounds

(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
4-methyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907242
3,3-dimethyl-N-[3-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 18907530
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
3-methyl-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23101136
N-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18905227
(2R)-N-(2-fluoro-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1343901
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 22780313
2-(3-aminophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-phenylacetamide
CID 18894515
N-(2-methyl-4-nitrophenyl)-2-phenylbutanamide
CID 2891424
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide (CID 18894428) is 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)C(Sc1cccc(N)c1)c1ccccc1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide?
The InChIKey is HCUCMWCCVMMPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-12-17(24(26)27)10-11-19(14)23-21(25)20(15-6-3-2-4-7-15)28-18-9-5-8-16(22)13-18/h2-13,20H,22H2,1H3,(H,23,25).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide?
2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide has a molecular weight of 393.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 18894428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).