2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide

C21H18N2O4S — CID 1317603

IUPAC2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C21H18N2O4S/c1-15-3-2-4-18(13-15)27-14-21(24)22-16-5-9-19(10-6-16)28-20-11-7-17(8-12-20)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyBHWNUGFFDSXXGX-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.07
Rot. Bonds7

About 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide

2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide (PubChem CID 1317603) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
PubChem CID1317603
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide
SMILESCc1cccc(OCC(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C21H18N2O4S/c1-15-3-2-4-18(13-15)27-14-21(24)22-16-5-9-19(10-6-16)28-20-11-7-17(8-12-20)23(25)26/h2-13H,14H2,1H3,(H,22,24)
InChIKeyBHWNUGFFDSXXGX-UHFFFAOYSA-N
XLogP5.07
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-(3-methylphenoxy)phenyl]-2-(4-nitrophenoxy)acetamide
CID 7925013
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
2-(3-methylphenoxy)-N-(4-methylsulfanylphenyl)acetamide
CID 9153755
N-(4-methylsulfanylphenyl)-2-(3-nitrophenoxy)acetamide
CID 51287734
2-(3-ethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 2792700
2-(3,4-dimethylphenoxy)-N-(4-nitrophenyl)acetamide
CID 4930992
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 26499511
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
2-(3-methylphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 675979
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide (CID 1317603) is 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide is Cc1cccc(OCC(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide?
The InChIKey is BHWNUGFFDSXXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-15-3-2-4-18(13-15)27-14-21(24)22-16-5-9-19(10-6-16)28-20-11-7-17(8-12-20)23(25)26/h2-13H,14H2,1H3,(H,22,24).
What are the key properties of 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide?
2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide has a molecular weight of 394.45 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 1317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).