N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C15H21N3O3S2 — CID 71803876

IUPACN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C15H21N3O3S2/c1-10-15(11(2)18(3)17-10)23(20,21)16-9-14(19)12-5-7-13(22-4)8-6-12/h5-8,14,16,19H,9H2,1-4H3
InChIKeyKRRRIWOZBKQEGH-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.77
Rot. Bonds6

About N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71803876) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71803876
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC NameN-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCSc1ccc(C(O)CNS(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C15H21N3O3S2/c1-10-15(11(2)18(3)17-10)23(20,21)16-9-14(19)12-5-7-13(22-4)8-6-12/h5-8,14,16,19H,9H2,1-4H3
InChIKeyKRRRIWOZBKQEGH-UHFFFAOYSA-N
XLogP1.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 71803876) is N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is CSc1ccc(C(O)CNS(=O)(=O)c2c(C)nn(C)c2C)cc1.
What is the InChIKey of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is KRRRIWOZBKQEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-10-15(11(2)18(3)17-10)23(20,21)16-9-14(19)12-5-7-13(22-4)8-6-12/h5-8,14,16,19H,9H2,1-4H3.
What are the key properties of N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 355.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71803876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).