N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide

C17H17N3O5S — CID 46565300

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-12(13-4-3-5-15(10-13)20(24)25)18(2)17(21)11-26-16-8-6-14(7-9-16)19(22)23/h3-10,12H,11H2,1-2H3
InChIKeyYGINIGPJAUNOBT-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.81
Rot. Bonds7

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 46565300) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID46565300
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-12(13-4-3-5-15(10-13)20(24)25)18(2)17(21)11-26-16-8-6-14(7-9-16)19(22)23/h3-10,12H,11H2,1-2H3
InChIKeyYGINIGPJAUNOBT-UHFFFAOYSA-N
XLogP3.81
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 46449719
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
N-[(2,3-dichlorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 26731366
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-2-(4-oxoquinolin-1-yl)acetamide
CID 52530325
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide (CID 46565300) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is YGINIGPJAUNOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-12(13-4-3-5-15(10-13)20(24)25)18(2)17(21)11-26-16-8-6-14(7-9-16)19(22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 375.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 46565300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).