(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide

C22H27N3O5S — CID 10718200

IUPAC(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESO=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c26-22(23-27)21-15-17(24-13-5-2-6-14-24)16-25(21)31(28,29)20-11-9-19(10-12-20)30-18-7-3-1-4-8-18/h1,3-4,7-12,17,21,27H,2,5-6,13-16H2,(H,23,26)/t17-,21+/m0/s1
InChIKeyKJBQTISDZZFFDE-LAUBAEHRSA-N
MW445.54 g/mol
LogP2.60
Rot. Bonds6

About (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide

(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide (PubChem CID 10718200) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide
PubChem CID10718200
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide
SMILESO=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27N3O5S/c26-22(23-27)21-15-17(24-13-5-2-6-14-24)16-25(21)31(28,29)20-11-9-19(10-12-20)30-18-7-3-1-4-8-18/h1,3-4,7-12,17,21,27H,2,5-6,13-16H2,(H,23,26)/t17-,21+/m0/s1
InChIKeyKJBQTISDZZFFDE-LAUBAEHRSA-N
XLogP2.60
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide (CID 10718200) is (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide is O=C(NO)[C@H]1C[C@H](N2CCCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide?
The InChIKey is KJBQTISDZZFFDE-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H27N3O5S/c26-22(23-27)21-15-17(24-13-5-2-6-14-24)16-25(21)31(28,29)20-11-9-19(10-12-20)30-18-7-3-1-4-8-18/h1,3-4,7-12,17,21,27H,2,5-6,13-16H2,(H,23,26)/t17-,21+/m0/s1.
What are the key properties of (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide?
(2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-hydroxy-1-(4-phenoxyphenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 10718200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).