N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide

C13H14F3N3O3S — CID 99873944

IUPACN-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-19-8-11(6-17-19)23(21,22)18-7-12(20)9-2-4-10(5-3-9)13(14,15)16/h2-6,8,12,18,20H,7H2,1H3/t12-/m0/s1
InChIKeyKJXGQKKNTKZFHB-LBPRGKRZSA-N
MW349.33 g/mol
LogP1.45
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide

N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 99873944) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID99873944
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC NameN-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C13H14F3N3O3S/c1-19-8-11(6-17-19)23(21,22)18-7-12(20)9-2-4-10(5-3-9)13(14,15)16/h2-6,8,12,18,20H,7H2,1H3/t12-/m0/s1
InChIKeyKJXGQKKNTKZFHB-LBPRGKRZSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide (CID 99873944) is N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NC[C@H](O)c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is KJXGQKKNTKZFHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c1-19-8-11(6-17-19)23(21,22)18-7-12(20)9-2-4-10(5-3-9)13(14,15)16/h2-6,8,12,18,20H,7H2,1H3/t12-/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 349.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 99873944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).