N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

C18H17F3N2O4S — CID 86593587

IUPACN-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-12(24)23-14-3-2-4-16(11-14)28(26,27)15-7-5-13(6-8-15)9-10-22-17(25)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyCTQHIASLLHNWPH-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.70
Rot. Bonds6

About N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide

N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 86593587) has the molecular formula C18H17F3N2O4S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
PubChem CID86593587
Molecular FormulaC18H17F3N2O4S
Molecular Weight414.41 g/mol
Exact Mass414.09
IUPAC NameN-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)c1
InChIInChI=1S/C18H17F3N2O4S/c1-12(24)23-14-3-2-4-16(11-14)28(26,27)15-7-5-13(6-8-15)9-10-22-17(25)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H,23,24)
InChIKeyCTQHIASLLHNWPH-UHFFFAOYSA-N
XLogP2.70
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide (CID 86593587) is N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is CC(=O)Nc1cccc(S(=O)(=O)c2ccc(CCNC(=O)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is CTQHIASLLHNWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4S/c1-12(24)23-14-3-2-4-16(11-14)28(26,27)15-7-5-13(6-8-15)9-10-22-17(25)18(19,20)21/h2-8,11H,9-10H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 414.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-acetamidophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86593587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).