N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C14H17F2N3O3S — CID 97325973

IUPACN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C14H17F2N3O3S/c1-8-14(9(2)19(3)18-8)23(21,22)17-7-12(20)13-10(15)5-4-6-11(13)16/h4-6,12,17,20H,7H2,1-3H3/t12-/m1/s1
InChIKeyUVQMOFAQGGONMS-GFCCVEGCSA-N
MW345.37 g/mol
LogP1.33
Rot. Bonds5

About N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 97325973) has the molecular formula C14H17F2N3O3S and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID97325973
Molecular FormulaC14H17F2N3O3S
Molecular Weight345.37 g/mol
Exact Mass345.10
IUPAC NameN-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](O)c1c(F)cccc1F
InChIInChI=1S/C14H17F2N3O3S/c1-8-14(9(2)19(3)18-8)23(21,22)17-7-12(20)13-10(15)5-4-6-11(13)16/h4-6,12,17,20H,7H2,1-3H3/t12-/m1/s1
InChIKeyUVQMOFAQGGONMS-GFCCVEGCSA-N
XLogP1.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3,5-Dimethyl-1-pyrazolyl)propylamino]-1-phenylethanol;oxalic acid
CID 2999795
1-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanol
CID 16122504
N-(2-hydroxy-2-(4-(trifluoromethyl)phenyl)ethyl)-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
CID 71806357
(R)-2-(1-methyl-4-pyrazolylsulfonylamino)-1-[p-(trifluoromethyl)phenyl]-1-ethanol
CID 99873944
1-methyl-3,5-dimethyl-4-[(R)-2-phenyl-4-morpholinylsulfonyl]pyrazole
CID 97355045
1,3,5-trimethyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)-1H-pyrazole-4-sulfonamide
CID 71806237
1-(4-Fluorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 84594492
(1S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 138000518
5-chloro-1,3-dimethyl-N-[(2S,3R)-5,5,5-trifluoro-1-hydroxy-3-phenylpentan-2-yl]pyrazole-4-sulfonamide
CID 44223647
N-((3-((4-fluorophenyl)(hydroxy)methyl)-1-(methoxymethyl)-1H-pyrazol-4-yl)methyl)-4-(trifluoromethyl)benzenesulfonamide
CID 57659786
2,2,2-Trifluoroethanesulfonic acid {1-[3-(3-hydroxymethyl-1-methyl-1h-pyrazol-5-yl)-phenyl]-1-methylethyl}-amide
CID 58757355
2,2,2-Trifluoroethanesulfonic acid (1-{3-[1-ethyl-3-(1-hydroxyethyl)-1H-pyrazol-5-yl]-phenyl}-1-methylethyl)-amide
CID 58757367

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 97325973) is N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](O)c1c(F)cccc1F.
What is the InChIKey of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is UVQMOFAQGGONMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F2N3O3S/c1-8-14(9(2)19(3)18-8)23(21,22)17-7-12(20)13-10(15)5-4-6-11(13)16/h4-6,12,17,20H,7H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 345.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,6-difluorophenyl)-2-hydroxyethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 97325973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).