N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide

C22H20N2O3S — CID 2198406

IUPACN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O3S/c1-16-13-17(15-28-19-8-3-2-4-9-19)11-12-20(16)23-22(25)14-18-7-5-6-10-21(18)24(26)27/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyPYXIZTXVGQFWMQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.38
Rot. Bonds7

About N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide

N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide (PubChem CID 2198406) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide
PubChem CID2198406
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H20N2O3S/c1-16-13-17(15-28-19-8-3-2-4-9-19)11-12-20(16)23-22(25)14-18-7-5-6-10-21(18)24(26)27/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyPYXIZTXVGQFWMQ-UHFFFAOYSA-N
XLogP5.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.38
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

N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 27042111
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(2-tert-butylphenyl)-2-(2-nitrophenyl)acetamide
CID 35728569
4-methyl-3-nitro-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 1333319
2-methoxy-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 3419820
2-(2-nitrophenyl)-N-(2-phenylphenyl)acetamide
CID 888362
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
N-(3-chloro-4-methylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384920
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
2-(2-chloro-N-methylsulfonylanilino)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]acetamide
CID 2290648
2-(methanesulfonamido)-N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]benzamide
CID 2981252

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide (CID 2198406) is N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide is Cc1cc(CSc2ccccc2)ccc1NC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide?
The InChIKey is PYXIZTXVGQFWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-16-13-17(15-28-19-8-3-2-4-9-19)11-12-20(16)23-22(25)14-18-7-5-6-10-21(18)24(26)27/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide?
N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 2198406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).