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

C17H16F3N3O5S2 — CID 30474620

IUPAC2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16F3N3O5S2/c18-17(19,20)12-3-6-15(14(9-12)23(25)26)29-10-16(24)22-8-7-11-1-4-13(5-2-11)30(21,27)28/h1-6,9H,7-8,10H2,(H,22,24)(H2,21,27,28)
InChIKeyRDSJIFFEJWQFQV-UHFFFAOYSA-N
MW463.46 g/mol
LogP2.71
Rot. Bonds8

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

2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 30474620) has the molecular formula C17H16F3N3O5S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID30474620
Molecular FormulaC17H16F3N3O5S2
Molecular Weight463.46 g/mol
Exact Mass463.05
IUPAC Name2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16F3N3O5S2/c18-17(19,20)12-3-6-15(14(9-12)23(25)26)29-10-16(24)22-8-7-11-1-4-13(5-2-11)30(21,27)28/h1-6,9H,7-8,10H2,(H,22,24)(H2,21,27,28)
InChIKeyRDSJIFFEJWQFQV-UHFFFAOYSA-N
XLogP2.71
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 52.71
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-(4-sulfamoylphenyl)acetamide
CID 18161686
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644483
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 24644984
N-hexyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55342281
2-(2,4-difluorophenyl)sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 9046240
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
N-[2-(4-sulfamoylphenyl)ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3640741
2-(4-nitrophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594277
N-(3,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 26593858
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 35864916
2-(2,4-difluorophenyl)sulfanyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 99152330
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 30474620) is 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)CSc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is RDSJIFFEJWQFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O5S2/c18-17(19,20)12-3-6-15(14(9-12)23(25)26)29-10-16(24)22-8-7-11-1-4-13(5-2-11)30(21,27)28/h1-6,9H,7-8,10H2,(H,22,24)(H2,21,27,28).
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 463.46 g/mol, XLogP of 2.71, 8 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-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 30474620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).