N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide

C21H18N2O4S — CID 2886348

IUPACN-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-27-19-13-12-16(23(25)26)14-18(19)22-21(24)20(15-8-4-2-5-9-15)28-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,22,24)
InChIKeyGKCGZJCBBXAEKE-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.08
Rot. Bonds7

About N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide

N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 2886348) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID2886348
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C21H18N2O4S/c1-27-19-13-12-16(23(25)26)14-18(19)22-21(24)20(15-8-4-2-5-9-15)28-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,22,24)
InChIKeyGKCGZJCBBXAEKE-UHFFFAOYSA-N
XLogP5.08
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 ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide (CID 2886348) is N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is GKCGZJCBBXAEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-19-13-12-16(23(25)26)14-18(19)22-21(24)20(15-8-4-2-5-9-15)28-17-10-6-3-7-11-17/h2-14,20H,1H3,(H,22,24).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide?
N-(2-methoxy-5-nitrophenyl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 394.45 g/mol, XLogP of 5.08, 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-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 2886348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).