N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C18H18F3N3O5S2 — CID 24644984

IUPACN-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O5S2/c1-22-31(28,29)11-13-4-2-12(3-5-13)9-23-17(25)10-30-16-7-6-14(18(19,20)21)8-15(16)24(26)27/h2-8,22H,9-11H2,1H3,(H,23,25)
InChIKeyDJADTUPBMBKXPV-UHFFFAOYSA-N
MW477.49 g/mol
LogP3.07
Rot. Bonds9

About N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 24644984) has the molecular formula C18H18F3N3O5S2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID24644984
Molecular FormulaC18H18F3N3O5S2
Molecular Weight477.49 g/mol
Exact Mass477.06
IUPAC NameN-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCNS(=O)(=O)Cc1ccc(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18F3N3O5S2/c1-22-31(28,29)11-13-4-2-12(3-5-13)9-23-17(25)10-30-16-7-6-14(18(19,20)21)8-15(16)24(26)27/h2-8,22H,9-11H2,1H3,(H,23,25)
InChIKeyDJADTUPBMBKXPV-UHFFFAOYSA-N
XLogP3.07
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 30474620
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644483
2-tert-butylsulfanyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 29288985
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
N-(1,3-benzothiazol-2-ylmethyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 38135569
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 24644984) is N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CNS(=O)(=O)Cc1ccc(CNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is DJADTUPBMBKXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O5S2/c1-22-31(28,29)11-13-4-2-12(3-5-13)9-23-17(25)10-30-16-7-6-14(18(19,20)21)8-15(16)24(26)27/h2-8,22H,9-11H2,1H3,(H,23,25).
What are the key properties of N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 477.49 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 24644984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).