N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

C17H16F3N3O5S2 — CID 55343544

IUPACN-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O5S2/c1-22(2)30(27,28)13-5-3-4-12(9-13)21-16(24)10-29-15-7-6-11(17(18,19)20)8-14(15)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyQJPGVQWKIJGNPP-UHFFFAOYSA-N
MW463.46 g/mol
LogP3.59
Rot. Bonds7

About N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide

N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 55343544) has the molecular formula C17H16F3N3O5S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID55343544
Molecular FormulaC17H16F3N3O5S2
Molecular Weight463.46 g/mol
Exact Mass463.05
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H16F3N3O5S2/c1-22(2)30(27,28)13-5-3-4-12(9-13)21-16(24)10-29-15-7-6-11(17(18,19)20)8-14(15)23(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyQJPGVQWKIJGNPP-UHFFFAOYSA-N
XLogP3.59
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
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

N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 18161686
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-(2,5-difluorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 9044613
N-[3-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55856131
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
CID 43235168
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
N-[3-(diethylsulfamoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 17432681
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
N-[3-(dimethylsulfamoyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 26289356
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide (CID 55343544) is N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is QJPGVQWKIJGNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2/c1-22(2)30(27,28)13-5-3-4-12(9-13)21-16(24)10-29-15-7-6-11(17(18,19)20)8-14(15)23(25)26/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 463.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 55343544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).