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

C20H21ClN2O6S — CID 140523364

IUPAC5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NO)C1CC2CN(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CCC2O1
InChIInChI=1S/C20H21ClN2O6S/c21-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)30(26,27)23-10-9-18-13(12-23)11-19(29-18)20(24)22-25/h1-8,13,18-19,25H,9-12H2,(H,22,24)
InChIKeyIVTAVVDLNCVHKF-UHFFFAOYSA-N
MW452.92 g/mol
LogP2.81
Rot. Bonds5

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

5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide (PubChem CID 140523364) has the molecular formula C20H21ClN2O6S and a molecular weight of 452.92 g/mol. Its IUPAC name is 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
PubChem CID140523364
Molecular FormulaC20H21ClN2O6S
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NO)C1CC2CN(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CCC2O1
InChIInChI=1S/C20H21ClN2O6S/c21-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)30(26,27)23-10-9-18-13(12-23)11-19(29-18)20(24)22-25/h1-8,13,18-19,25H,9-12H2,(H,22,24)
InChIKeyIVTAVVDLNCVHKF-UHFFFAOYSA-N
XLogP2.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 52.81
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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Related Compounds

N-hydroxy-5-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide
CID 140516726
(2R)-1-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxypiperazine-2-carboxamide
CID 18659875
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
1-[(3R)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 171725635
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
3-(bromomethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 80675042

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide (CID 140523364) is 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide is O=C(NO)C1CC2CN(S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)CCC2O1.
What is the InChIKey of 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide?
The InChIKey is IVTAVVDLNCVHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6S/c21-14-1-3-15(4-2-14)28-16-5-7-17(8-6-16)30(26,27)23-10-9-18-13(12-23)11-19(29-18)20(24)22-25/h1-8,13,18-19,25H,9-12H2,(H,22,24).
What are the key properties of 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide?
5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide has a molecular weight of 452.92 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenoxy)phenyl]sulfonyl-N-hydroxy-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 140523364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).