3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

C12H14F3NO4S — CID 103833970

IUPAC3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-2-10(17)8-4-3-5-9(6-8)21(19,20)16-7-11(18)12(13,14)15/h3-6,11,16,18H,2,7H2,1H3
InChIKeyWOOBHHGQGUPVSJ-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.48
Rot. Bonds6

About 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide

3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (PubChem CID 103833970) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
PubChem CID103833970
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO4S/c1-2-10(17)8-4-3-5-9(6-8)21(19,20)16-7-11(18)12(13,14)15/h3-6,11,16,18H,2,7H2,1H3
InChIKeyWOOBHHGQGUPVSJ-UHFFFAOYSA-N
XLogP1.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,3-difluoro-2-hydroxypropyl)-3-propanoylbenzenesulfonamide
CID 103836741
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
N-(2-methylbutyl)-3-propanoylbenzenesulfonamide
CID 62691641
3-propanoyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 112838614
N-(3,3,3-trifluoro-2-hydroxypropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 103833984
3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834023
N-(2-methylsulfanylpropyl)-3-propanoylbenzenesulfonamide
CID 115756365
3-propanoyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 103823487
3-propanoyl-N-(2,2,3-trimethylbutyl)benzenesulfonamide
CID 102609392
4-methyl-2-[[(3-propanoylphenyl)sulfonylamino]methyl]pentanoic acid
CID 120660695
N-[2-(methylsulfamoyl)ethyl]-3-propanoylbenzenesulfonamide
CID 102675948
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545

Frequently Asked Questions

What is the IUPAC name of 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The IUPAC name of 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide (CID 103833970) is 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide.
What is the SMILES notation for 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The canonical SMILES for 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NCC(O)C(F)(F)F)c1.
What is the InChIKey of 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
The InChIKey is WOOBHHGQGUPVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO4S/c1-2-10(17)8-4-3-5-9(6-8)21(19,20)16-7-11(18)12(13,14)15/h3-6,11,16,18H,2,7H2,1H3.
What are the key properties of 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide?
3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide has a molecular weight of 325.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide is sourced from PubChem (CID 103833970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).