(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

C19H20ClNO7S — CID 10160545

IUPAC(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESO=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO7S/c20-14-3-1-2-13(10-14)11-28-15-4-6-16(7-5-15)29(25,26)17-8-9-27-12-19(17,23)18(22)21-24/h1-7,10,17,23-24H,8-9,11-12H2,(H,21,22)/t17-,19-/m1/s1
InChIKeyOUHOPXMPDCBZLB-IEBWSBKVSA-N
MW441.89 g/mol
LogP1.72
Rot. Bonds6

About (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (PubChem CID 10160545) has the molecular formula C19H20ClNO7S and a molecular weight of 441.89 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
PubChem CID10160545
Molecular FormulaC19H20ClNO7S
Molecular Weight441.89 g/mol
Exact Mass441.06
IUPAC Name(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESO=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO7S/c20-14-3-1-2-13(10-14)11-28-15-4-6-16(7-5-15)29(25,26)17-8-9-27-12-19(17,23)18(22)21-24/h1-7,10,17,23-24H,8-9,11-12H2,(H,21,22)/t17-,19-/m1/s1
InChIKeyOUHOPXMPDCBZLB-IEBWSBKVSA-N
XLogP1.72
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 51.72
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 (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The IUPAC name of (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (CID 10160545) is (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The canonical SMILES for (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is O=C(NO)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(OCc2cccc(Cl)c2)cc1.
What is the InChIKey of (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The InChIKey is OUHOPXMPDCBZLB-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H20ClNO7S/c20-14-3-1-2-13(10-14)11-28-15-4-6-16(7-5-15)29(25,26)17-8-9-27-12-19(17,23)18(22)21-24/h1-7,10,17,23-24H,8-9,11-12H2,(H,21,22)/t17-,19-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
(3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is sourced from PubChem (CID 10160545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).