3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C20H20F3N3O6S — CID 10368179

IUPAC3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CC(C)(C)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O6S/c1-12(27)24-13-4-7-15(8-5-13)33(31,32)11-19(2,3)18(28)25-14-6-9-17(26(29)30)16(10-14)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyYYTUDEGGQUSLBY-UHFFFAOYSA-N
MW487.46 g/mol
LogP4.01
Rot. Bonds7

About 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 10368179) has the molecular formula C20H20F3N3O6S and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID10368179
Molecular FormulaC20H20F3N3O6S
Molecular Weight487.46 g/mol
Exact Mass487.10
IUPAC Name3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)CC(C)(C)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3N3O6S/c1-12(27)24-13-4-7-15(8-5-13)33(31,32)11-19(2,3)18(28)25-14-6-9-17(26(29)30)16(10-14)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyYYTUDEGGQUSLBY-UHFFFAOYSA-N
XLogP4.01
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 10368179) is 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is CC(=O)Nc1ccc(S(=O)(=O)CC(C)(C)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YYTUDEGGQUSLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O6S/c1-12(27)24-13-4-7-15(8-5-13)33(31,32)11-19(2,3)18(28)25-14-6-9-17(26(29)30)16(10-14)20(21,22)23/h4-10H,11H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 487.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)sulfonyl-2,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 10368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).