N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide

C17H18N2O4S — CID 893149

IUPACN-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1C
InChIInChI=1S/C17H18N2O4S/c1-12-5-3-4-6-13(12)10-24-11-17(20)18-15-9-14(19(21)22)7-8-16(15)23-2/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyXYOUHPBXHTUTKM-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.78
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide

N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (PubChem CID 893149) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
PubChem CID893149
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1C
InChIInChI=1S/C17H18N2O4S/c1-12-5-3-4-6-13(12)10-24-11-17(20)18-15-9-14(19(21)22)7-8-16(15)23-2/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyXYOUHPBXHTUTKM-UHFFFAOYSA-N
XLogP3.78
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.78
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

2-(4-Methoxy-3-nitro-benzylsulfanyl)-N-phenyl-acetamide
CID 585384
N-(2-methoxy-5-methylphenyl)-2-[(2-methylbenzyl)thio]acetamide
CID 880073
N-(2-methoxy-5-nitrophenyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide
CID 1260384
N-(2-methoxy-5-nitrophenyl)-2-methylsulfanylbenzamide
CID 2227244
N-(2-methoxy-5-nitrophenyl)-3-phenylpropanamide
CID 674958
N-(5-nitro-2-phenylmethoxyphenyl)acetamide
CID 264613
N-(2-methoxy-5-nitrophenyl)-2-(phenylthio)acetamide
CID 798201
N-(4-methoxyphenyl)-2-[(2-methylbenzyl)thio]acetamide
CID 875841
2-(benzylthio)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 881906
N-(2-methoxy-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 891067
N-(2-methoxyphenyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 1322682
N-(2-methoxy-5-nitrophenyl)-3,3-diphenylpropanamide
CID 1362633

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide (CID 893149) is N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSCc1ccccc1C.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is XYOUHPBXHTUTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-5-3-4-6-13(12)10-24-11-17(20)18-15-9-14(19(21)22)7-8-16(15)23-2/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide?
N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 346.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 893149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).