2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

C15H12F3N3O5S2 — CID 18161686

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O5S2/c16-15(17,18)9-1-6-13(12(7-9)21(23)24)27-8-14(22)20-10-2-4-11(5-3-10)28(19,25)26/h1-7H,8H2,(H,20,22)(H2,19,25,26)
InChIKeyHZLDHLXWUMYXSI-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (PubChem CID 18161686) has the molecular formula C15H12F3N3O5S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
PubChem CID18161686
Molecular FormulaC15H12F3N3O5S2
Molecular Weight435.41 g/mol
Exact Mass435.02
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12F3N3O5S2/c16-15(17,18)9-1-6-13(12(7-9)21(23)24)27-8-14(22)20-10-2-4-11(5-3-10)28(19,25)26/h1-7H,8H2,(H,20,22)(H2,19,25,26)
InChIKeyHZLDHLXWUMYXSI-UHFFFAOYSA-N
XLogP2.99
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.99
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
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-chloro-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzamide
CID 55611009
N-(3-nitrophenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26561922
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55359526
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
N-[4-chloro-3-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]phenyl]propanamide
CID 55799136
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)acetamide
CID 55611783
4-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 26102983
N-(2-fluoro-4-methylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26682778
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide (CID 18161686) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is HZLDHLXWUMYXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5S2/c16-15(17,18)9-1-6-13(12(7-9)21(23)24)27-8-14(22)20-10-2-4-11(5-3-10)28(19,25)26/h1-7H,8H2,(H,20,22)(H2,19,25,26).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 435.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 18161686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).