(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide

C20H23NO7S — CID 10223963

IUPAC(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
SMILESCc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIInChI=1S/C20H23NO7S/c1-14-4-2-3-5-15(14)12-28-16-6-8-17(9-7-16)29(25,26)18-10-11-27-13-20(18,23)19(22)21-24/h2-9,18,23-24H,10-13H2,1H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyXWNLDJDYIDRBJI-UYAOXDASSA-N
MW421.47 g/mol
LogP1.37
Rot. Bonds6

About (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide

(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide (PubChem CID 10223963) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
PubChem CID10223963
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
SMILESCc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIInChI=1S/C20H23NO7S/c1-14-4-2-3-5-15(14)12-28-16-6-8-17(9-7-16)29(25,26)18-10-11-27-13-20(18,23)19(22)21-24/h2-9,18,23-24H,10-13H2,1H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyXWNLDJDYIDRBJI-UYAOXDASSA-N
XLogP1.37
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.37
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 (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide?
The IUPAC name of (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide (CID 10223963) is (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide.
What is the SMILES notation for (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide?
The canonical SMILES for (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide is Cc1ccccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1.
What is the InChIKey of (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide?
The InChIKey is XWNLDJDYIDRBJI-UYAOXDASSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-14-4-2-3-5-15(14)12-28-16-6-8-17(9-7-16)29(25,26)18-10-11-27-13-20(18,23)19(22)21-24/h2-9,18,23-24H,10-13H2,1H3,(H,21,22)/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide?
(3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N,3-dihydroxy-4-[4-[(2-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide is sourced from PubChem (CID 10223963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).