(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

C20H22FNO7S — CID 10114088

IUPAC(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIInChI=1S/C20H22FNO7S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)18-8-9-28-12-20(18,24)19(23)22-25/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,22,23)/t18-,20-/m1/s1
InChIKeyJUBHQXPRTLMTPX-UYAOXDASSA-N
MW439.46 g/mol
LogP1.51
Rot. Bonds6

About (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide

(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (PubChem CID 10114088) has the molecular formula C20H22FNO7S and a molecular weight of 439.46 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
PubChem CID10114088
Molecular FormulaC20H22FNO7S
Molecular Weight439.46 g/mol
Exact Mass439.11
IUPAC Name(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
SMILESCc1cc(F)ccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1
InChIInChI=1S/C20H22FNO7S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)18-8-9-28-12-20(18,24)19(23)22-25/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,22,23)/t18-,20-/m1/s1
InChIKeyJUBHQXPRTLMTPX-UYAOXDASSA-N
XLogP1.51
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.51
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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Related Compounds

(3S,4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
CID 10203714
3-Hydroxy-4-(4-p-tolyloxy-benzenesulfonyl)-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 44393747
(3S,4R)-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
CID 9982414
4-[4-(3-Chloro-benzyloxy)-benzenesulfonyl]-3-hydroxy-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 10160545
3-Hydroxy-4-[4-(2-methyl-benzyloxy)-benzenesulfonyl]-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 10223963
(3S,4R)-4-[4-[(2-chlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
CID 10275101
3-Hydroxy-4-[4-(4-methyl-benzyloxy)-benzenesulfonyl]-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 44393837
3-Hydroxy-4-(4-o-tolyloxy-benzenesulfonyl)-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 44394027
(3S,4R)-N,3-dihydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]sulfonyloxane-3-carboxamide
CID 44393836
(3S,4R)-N,3-dihydroxy-4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyloxane-3-carboxamide
CID 44393838
4-[4-(2-Chloro-benzyloxy)-benzenesulfonyl]-3-methoxy-tetrahydro-pyran-3-carboxylic acid hydroxyamide
CID 44393867
(3S,4R)-4-[4-[(2,5-dichlorophenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide
CID 44393910

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The IUPAC name of (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide (CID 10114088) is (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The canonical SMILES for (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is Cc1cc(F)ccc1COc1ccc(S(=O)(=O)[C@@H]2CCOC[C@]2(O)C(=O)NO)cc1.
What is the InChIKey of (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
The InChIKey is JUBHQXPRTLMTPX-UYAOXDASSA-N. The full InChI is InChI=1S/C20H22FNO7S/c1-13-10-15(21)3-2-14(13)11-29-16-4-6-17(7-5-16)30(26,27)18-8-9-28-12-20(18,24)19(23)22-25/h2-7,10,18,24-25H,8-9,11-12H2,1H3,(H,22,23)/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide?
(3S,4R)-4-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide has a molecular weight of 439.46 g/mol, XLogP of 1.51, 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-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-N,3-dihydroxyoxane-3-carboxamide is sourced from PubChem (CID 10114088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).