4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

C19H19Cl2NO7S — CID 85082338

IUPAC4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESO=C(NO)C1(O)COCCC1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2NO7S/c20-13-2-1-12(16(21)9-13)10-29-14-3-5-15(6-4-14)30(26,27)17-7-8-28-11-19(17,24)18(23)22-25/h1-6,9,17,24-25H,7-8,10-11H2,(H,22,23)
InChIKeyWJULIBHPWZXMJA-UHFFFAOYSA-N
MW476.33 g/mol
LogP2.37
Rot. Bonds6

About 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (PubChem CID 85082338) has the molecular formula C19H19Cl2NO7S and a molecular weight of 476.33 g/mol. Its IUPAC name is 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
PubChem CID85082338
Molecular FormulaC19H19Cl2NO7S
Molecular Weight476.33 g/mol
Exact Mass475.03
IUPAC Name4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESO=C(NO)C1(O)COCCC1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H19Cl2NO7S/c20-13-2-1-12(16(21)9-13)10-29-14-3-5-15(6-4-14)30(26,27)17-7-8-28-11-19(17,24)18(23)22-25/h1-6,9,17,24-25H,7-8,10-11H2,(H,22,23)
InChIKeyWJULIBHPWZXMJA-UHFFFAOYSA-N
XLogP2.37
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The IUPAC name of 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (CID 85082338) is 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.
What is the SMILES notation for 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The canonical SMILES for 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is O=C(NO)C1(O)COCCC1S(=O)(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The InChIKey is WJULIBHPWZXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO7S/c20-13-2-1-12(16(21)9-13)10-29-14-3-5-15(6-4-14)30(26,27)17-7-8-28-11-19(17,24)18(23)22-25/h1-6,9,17,24-25H,7-8,10-11H2,(H,22,23).
What are the key properties of 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide has a molecular weight of 476.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is sourced from PubChem (CID 85082338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).