1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide

C13H14F3N3O3S — CID 99819088

IUPAC1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-19-8-11(7-17-19)23(21,22)18-9-12(20,13(14,15)16)10-5-3-2-4-6-10/h2-8,18,20H,9H2,1H3/t12-/m1/s1
InChIKeyOWUCEVOKPVZDFV-GFCCVEGCSA-N
MW349.33 g/mol
LogP1.15
Rot. Bonds5

About 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide

1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide (PubChem CID 99819088) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide
PubChem CID99819088
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Name1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-19-8-11(7-17-19)23(21,22)18-9-12(20,13(14,15)16)10-5-3-2-4-6-10/h2-8,18,20H,9H2,1H3/t12-/m1/s1
InChIKeyOWUCEVOKPVZDFV-GFCCVEGCSA-N
XLogP1.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]imidazole-4-sulfonamide
CID 97355094
4-bromo-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498080
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 95367420
N-[(2R)-2-hydroxy-2-thiophen-3-ylpropyl]-1-methylpyrazole-4-sulfonamide
CID 97239434
3-methyl-2-oxo-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,3-benzoxazole-5-sulfonamide
CID 97355097
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498025
2-[(1-methylpyrazol-4-yl)sulfonylamino]-2-phenylpropanoic acid
CID 62487843
N-[(2R)-2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]-1-methylpyrazole-4-sulfonamide
CID 124892244
3,5-dimethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]-1,2-oxazole-4-sulfonamide
CID 95376531
N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]thiophene-2-sulfonamide
CID 95376528
2,4-difluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 90498039
4-fluoro-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzenesulfonamide
CID 71781995

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide (CID 99819088) is 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)cn1.
What is the InChIKey of 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide?
The InChIKey is OWUCEVOKPVZDFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-19-8-11(7-17-19)23(21,22)18-9-12(20,13(14,15)16)10-5-3-2-4-6-10/h2-8,18,20H,9H2,1H3/t12-/m1/s1.
What are the key properties of 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide?
1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide has a molecular weight of 349.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 99819088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).