N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide

C18H18F3NO3S — CID 95379531

IUPACN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@](O)(c1ccccc1)C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-10-16(11-9-15)26(24,25)22-12-17(23,14-6-7-14)13-4-2-1-3-5-13/h1-5,8-11,14,22-23H,6-7,12H2/t17-/m1/s1
InChIKeyLFYTVPXFDCINLZ-QGZVFWFLSA-N
MW385.41 g/mol
LogP3.28
Rot. Bonds6

About N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 95379531) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID95379531
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC[C@@](O)(c1ccccc1)C1CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-10-16(11-9-15)26(24,25)22-12-17(23,14-6-7-14)13-4-2-1-3-5-13/h1-5,8-11,14,22-23H,6-7,12H2/t17-/m1/s1
InChIKeyLFYTVPXFDCINLZ-QGZVFWFLSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 95379531) is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC[C@@](O)(c1ccccc1)C1CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LFYTVPXFDCINLZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c19-18(20,21)15-8-10-16(11-9-15)26(24,25)22-12-17(23,14-6-7-14)13-4-2-1-3-5-13/h1-5,8-11,14,22-23H,6-7,12H2/t17-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 385.41 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 95379531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).