N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide

C13H22N4O3S — CID 125442551

IUPACN-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(=O)N1CCC[C@H](NS(=O)(=O)c2ccnn2C(C)C)C1
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-13(6-7-14-17)21(19,20)15-12-5-4-8-16(9-12)11(3)18/h6-7,10,12,15H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXOAGUVRSSCAFJQ-LBPRGKRZSA-N
MW314.41 g/mol
LogP0.75
Rot. Bonds4

About N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide

N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide (PubChem CID 125442551) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide
PubChem CID125442551
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC NameN-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide
SMILESCC(=O)N1CCC[C@H](NS(=O)(=O)c2ccnn2C(C)C)C1
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-13(6-7-14-17)21(19,20)15-12-5-4-8-16(9-12)11(3)18/h6-7,10,12,15H,4-5,8-9H2,1-3H3/t12-/m0/s1
InChIKeyXOAGUVRSSCAFJQ-LBPRGKRZSA-N
XLogP0.75
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide?
The IUPAC name of N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide (CID 125442551) is N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide.
What is the SMILES notation for N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide?
The canonical SMILES for N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide is CC(=O)N1CCC[C@H](NS(=O)(=O)c2ccnn2C(C)C)C1.
What is the InChIKey of N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide?
The InChIKey is XOAGUVRSSCAFJQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10(2)17-13(6-7-14-17)21(19,20)15-12-5-4-8-16(9-12)11(3)18/h6-7,10,12,15H,4-5,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide?
N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-acetylpiperidin-3-yl]-2-propan-2-ylpyrazole-3-sulfonamide is sourced from PubChem (CID 125442551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).