3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide

C18H18F3NO4S — CID 71781987

IUPAC3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-27(25,26)15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23)
InChIKeyULLGAPSWKAETFN-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.42
Rot. Bonds7

About 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide

3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide (PubChem CID 71781987) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
PubChem CID71781987
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
SMILESO=C(CCS(=O)(=O)c1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H18F3NO4S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-27(25,26)15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23)
InChIKeyULLGAPSWKAETFN-UHFFFAOYSA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzenesulfonyl)-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]propanamide
CID 95376514
3-(benzenesulfonyl)-N-[(2R)-2-cyclopropyl-2-hydroxypropyl]propanamide
CID 94909077
2-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide;hydrochloride
CID 119315270
3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4286052
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458
3-amino-3-phenyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide
CID 119951094
4-(benzenesulfonyl)-1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
CID 57180123
methyl 3-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60628934
3-(benzenesulfonyl)-N-(3-hydroxypentyl)propanamide
CID 115703740
1-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxamide
CID 119769244
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
2-(4-fluorophenoxy)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)acetamide
CID 90497968

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide (CID 71781987) is 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide is O=C(CCS(=O)(=O)c1ccccc1)NCC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
The InChIKey is ULLGAPSWKAETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c19-18(20,21)17(24,14-7-3-1-4-8-14)13-22-16(23)11-12-27(25,26)15-9-5-2-6-10-15/h1-10,24H,11-13H2,(H,22,23).
What are the key properties of 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide?
3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide has a molecular weight of 401.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)propanamide is sourced from PubChem (CID 71781987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).