2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

C23H21N3O4S — CID 22780313

IUPAC2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
SMILESCC(=O)Nc1ccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-8-11-19(26(29)30)14-21(15)25-23(28)22(17-6-4-3-5-7-17)31-20-12-9-18(10-13-20)24-16(2)27/h3-14,22H,1-2H3,(H,24,27)(H,25,28)
InChIKeyMPFIBCZPHJTQLP-UHFFFAOYSA-N
MW435.51 g/mol
LogP5.33
Rot. Bonds7

About 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide (PubChem CID 22780313) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
PubChem CID22780313
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
SMILESCC(=O)Nc1ccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1
InChIInChI=1S/C23H21N3O4S/c1-15-8-11-19(26(29)30)14-21(15)25-23(28)22(17-6-4-3-5-7-17)31-20-12-9-18(10-13-20)24-16(2)27/h3-14,22H,1-2H3,(H,24,27)(H,25,28)
InChIKeyMPFIBCZPHJTQLP-UHFFFAOYSA-N
XLogP5.33
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
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

N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
(2R)-N-(2-methyl-4-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 7183598
N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21169110
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
CID 19317380
N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189743
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
2-(4-acetamidophenyl)sulfanyl-N-(2,4-dimethylphenyl)-2-phenylacetamide
CID 19631343
(2R)-N-(2-fluoro-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 1343901
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
N-[(Z)-3-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190373
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)-2-phenylacetamide
CID 7998096

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide (CID 22780313) is 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide is CC(=O)Nc1ccc(SC(C(=O)Nc2cc([N+](=O)[O-])ccc2C)c2ccccc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
The InChIKey is MPFIBCZPHJTQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-15-8-11-19(26(29)30)14-21(15)25-23(28)22(17-6-4-3-5-7-17)31-20-12-9-18(10-13-20)24-16(2)27/h3-14,22H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide?
2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide has a molecular weight of 435.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 22780313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).