(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide

C20H21ClN2O5S — CID 59663821

IUPAC(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
SMILESO=C(NO)[C@@H]1[C@@H]2CCO[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)29(26,27)23-11-9-18-17(10-12-28-18)19(23)20(24)22-25/h1-8,17-19,25H,9-12H2,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyLTNSYUJUKFCMDK-QRVBRYPASA-N
MW436.92 g/mol
LogP2.68
Rot. Bonds4

About (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide

(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide (PubChem CID 59663821) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide.

Molecular Properties

Compound Name(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
PubChem CID59663821
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Name(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide
SMILESO=C(NO)[C@@H]1[C@@H]2CCO[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2O5S/c21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)29(26,27)23-11-9-18-17(10-12-28-18)19(23)20(24)22-25/h1-8,17-19,25H,9-12H2,(H,22,24)/t17-,18-,19+/m1/s1
InChIKeyLTNSYUJUKFCMDK-QRVBRYPASA-N
XLogP2.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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CID 11166804
(3aR,4R,7aS)-5-[4-(4-methylsulfonylphenoxy)phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carbohydrazide
CID 143262973
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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide?
The IUPAC name of (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide (CID 59663821) is (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide.
What is the SMILES notation for (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide?
The canonical SMILES for (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide is O=C(NO)[C@@H]1[C@@H]2CCO[C@@H]2CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide?
The InChIKey is LTNSYUJUKFCMDK-QRVBRYPASA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-15-5-1-13(2-6-15)14-3-7-16(8-4-14)29(26,27)23-11-9-18-17(10-12-28-18)19(23)20(24)22-25/h1-8,17-19,25H,9-12H2,(H,22,24)/t17-,18-,19+/m1/s1.
What are the key properties of (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide?
(3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-5-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-4-carboxamide is sourced from PubChem (CID 59663821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).