N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide

C19H20ClNO6S — CID 87705462

IUPACN-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
SMILESO=CN(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H20ClNO6S/c20-15-1-3-16(4-2-15)27-17-5-7-18(8-6-17)28(24,25)13-19(21(23)14-22)9-11-26-12-10-19/h1-8,14,23H,9-13H2
InChIKeyBEHYLUSTRCTGRN-UHFFFAOYSA-N
MW425.89 g/mol
LogP3.30
Rot. Bonds7

About N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide

N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide (PubChem CID 87705462) has the molecular formula C19H20ClNO6S and a molecular weight of 425.89 g/mol. Its IUPAC name is N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
PubChem CID87705462
Molecular FormulaC19H20ClNO6S
Molecular Weight425.89 g/mol
Exact Mass425.07
IUPAC NameN-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide
SMILESO=CN(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H20ClNO6S/c20-15-1-3-16(4-2-15)27-17-5-7-18(8-6-17)28(24,25)13-19(21(23)14-22)9-11-26-12-10-19/h1-8,14,23H,9-13H2
InChIKeyBEHYLUSTRCTGRN-UHFFFAOYSA-N
XLogP3.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The IUPAC name of N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide (CID 87705462) is N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The canonical SMILES for N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide is O=CN(O)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
The InChIKey is BEHYLUSTRCTGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6S/c20-15-1-3-16(4-2-15)27-17-5-7-18(8-6-17)28(24,25)13-19(21(23)14-22)9-11-26-12-10-19/h1-8,14,23H,9-13H2.
What are the key properties of N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide?
N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide has a molecular weight of 425.89 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxan-4-yl]-N-hydroxyformamide is sourced from PubChem (CID 87705462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).