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

C13H19N3O3S2 — CID 71806218

IUPACN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1ccsc1C(O)CNS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O3S2/c1-8-5-6-20-12(8)11(17)7-14-21(18,19)13-9(2)15-16(4)10(13)3/h5-6,11,14,17H,7H2,1-4H3
InChIKeyOVZXKHJDLQXBLE-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.42
Rot. Bonds5

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

N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71806218) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71806218
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC NameN-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1ccsc1C(O)CNS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O3S2/c1-8-5-6-20-12(8)11(17)7-14-21(18,19)13-9(2)15-16(4)10(13)3/h5-6,11,14,17H,7H2,1-4H3
InChIKeyOVZXKHJDLQXBLE-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.42
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-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 71806218) is N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1ccsc1C(O)CNS(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is OVZXKHJDLQXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-8-5-6-20-12(8)11(17)7-14-21(18,19)13-9(2)15-16(4)10(13)3/h5-6,11,14,17H,7H2,1-4H3.
What are the key properties of N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 329.45 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71806218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).