4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide

C19H20ClNO5S — CID 15523518

IUPAC4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(CS(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H20ClNO5S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(24)13-19(18(22)21-23)9-11-25-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKeyVWIUOIJKUAGRGX-UHFFFAOYSA-N
MW409.89 g/mol
LogP3.54
Rot. Bonds6

About 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide

4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide (PubChem CID 15523518) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide
PubChem CID15523518
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(CS(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H20ClNO5S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(24)13-19(18(22)21-23)9-11-25-12-10-19/h1-8,23H,9-13H2,(H,21,22)
InChIKeyVWIUOIJKUAGRGX-UHFFFAOYSA-N
XLogP3.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.54
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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide (CID 15523518) is 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(CS(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide?
The InChIKey is VWIUOIJKUAGRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c20-14-1-3-15(4-2-14)26-16-5-7-17(8-6-16)27(24)13-19(18(22)21-23)9-11-25-12-10-19/h1-8,23H,9-13H2,(H,21,22).
What are the key properties of 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide?
4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide has a molecular weight of 409.89 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenyl]sulfinylmethyl]-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 15523518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).