[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

C17H22N4O4S — CID 92889888

IUPAC[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1)N1CCCC1
InChIInChI=1S/C17H22N4O4S/c22-17(20-9-1-2-10-20)13-4-3-11-21(12-13)26(23,24)16-6-5-15(25-16)14-7-8-18-19-14/h5-8,13H,1-4,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyXZVISTPWSRUXDT-ZDUSSCGKSA-N
MW378.45 g/mol
LogP1.69
Rot. Bonds4

About [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 92889888) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID92889888
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1)N1CCCC1
InChIInChI=1S/C17H22N4O4S/c22-17(20-9-1-2-10-20)13-4-3-11-21(12-13)26(23,24)16-6-5-15(25-16)14-7-8-18-19-14/h5-8,13H,1-4,9-12H2,(H,18,19)/t13-/m0/s1
InChIKeyXZVISTPWSRUXDT-ZDUSSCGKSA-N
XLogP1.69
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 92889888) is [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)C1)N1CCCC1.
What is the InChIKey of [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is XZVISTPWSRUXDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-17(20-9-1-2-10-20)13-4-3-11-21(12-13)26(23,24)16-6-5-15(25-16)14-7-8-18-19-14/h5-8,13H,1-4,9-12H2,(H,18,19)/t13-/m0/s1.
What are the key properties of [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 378.45 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 92889888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).