2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide

C11H12F3NO5S — CID 154256551

IUPAC2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESNC(=O)C(O)(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(19,20)5-4-10(17,18)9(15)16/h1-3,6,17-18H,4-5H2,(H2,15,16)
InChIKeyAWQBTBMLWZIXGC-UHFFFAOYSA-N
MW327.28 g/mol
LogP0.04
Rot. Bonds5

About 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide

2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide (PubChem CID 154256551) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide.

Molecular Properties

Compound Name2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
PubChem CID154256551
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Name2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESNC(=O)C(O)(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H12F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(19,20)5-4-10(17,18)9(15)16/h1-3,6,17-18H,4-5H2,(H2,15,16)
InChIKeyAWQBTBMLWZIXGC-UHFFFAOYSA-N
XLogP0.04
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 228806
2-Methyl-2-((3-(trifluoromethyl)phenyl) sulfonyl)propanamide
CID 69084127
2,3-Dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 69381937
4-[3-(Trifluoromethyl)phenyl]sulfonylbutanamide
CID 90940841
4-[4-(Trifluoromethyl)phenyl]sulfonylbutanamide
CID 91527781
2-[3-(Trifluoromethyl)phenyl]sulfonylacetamide
CID 141176270
2-[3-(Trifluoromethyl)phenyl]sulfinylacetamide
CID 141176318
2-[4-(Trifluoromethyl)phenyl]sulfonylbutanamide
CID 143214859
1-[3-(Trifluoromethyl)phenyl]sulfonylcyclopropane-1-carboxamide
CID 156759394
3-[2-[3-(Trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide
CID 9034328
4-[3-(Trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351605
3-[3-(Trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 43351608

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide?
The IUPAC name of 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide (CID 154256551) is 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide.
What is the SMILES notation for 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide?
The canonical SMILES for 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide is NC(=O)C(O)(O)CCS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide?
The InChIKey is AWQBTBMLWZIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c12-11(13,14)7-2-1-3-8(6-7)21(19,20)5-4-10(17,18)9(15)16/h1-3,6,17-18H,4-5H2,(H2,15,16).
What are the key properties of 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide?
2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide has a molecular weight of 327.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide is sourced from PubChem (CID 154256551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).