N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide

C19H26N4O4S — CID 70819325

IUPACN-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(C)=O)C[C@H]1COc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H26N4O4S/c1-3-28(25,26)21-19-9-12-22(15(2)24)13-16(19)14-27-18-7-5-17(6-8-18)23-11-4-10-20-23/h4-8,10-11,16,19,21H,3,9,12-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyGMGOHAAPCGSKLX-QFBILLFUSA-N
MW406.51 g/mol
LogP1.43
Rot. Bonds7

About N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide

N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide (PubChem CID 70819325) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide
PubChem CID70819325
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CCN(C(C)=O)C[C@H]1COc1ccc(-n2cccn2)cc1
InChIInChI=1S/C19H26N4O4S/c1-3-28(25,26)21-19-9-12-22(15(2)24)13-16(19)14-27-18-7-5-17(6-8-18)23-11-4-10-20-23/h4-8,10-11,16,19,21H,3,9,12-14H2,1-2H3/t16-,19+/m0/s1
InChIKeyGMGOHAAPCGSKLX-QFBILLFUSA-N
XLogP1.43
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide (CID 70819325) is N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CCN(C(C)=O)C[C@H]1COc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide?
The InChIKey is GMGOHAAPCGSKLX-QFBILLFUSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-3-28(25,26)21-19-9-12-22(15(2)24)13-16(19)14-27-18-7-5-17(6-8-18)23-11-4-10-20-23/h4-8,10-11,16,19,21H,3,9,12-14H2,1-2H3/t16-,19+/m0/s1.
What are the key properties of N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide?
N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-acetyl-3-[(4-pyrazol-1-ylphenoxy)methyl]piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 70819325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).