N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide

C19H23NO8S — CID 149283677

IUPACN-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccccc2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)c1
InChIInChI=1S/C19H23NO8S/c1-29(25,26)20-12-6-4-5-11(9-12)13-7-2-3-8-14(13)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15?,16-,17?,18?,19+/m0/s1
InChIKeyXTLKSWGMTSLSLO-POEJNWFMSA-N
MW425.46 g/mol
LogP-0.10
Rot. Bonds6

About N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide

N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide (PubChem CID 149283677) has the molecular formula C19H23NO8S and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
PubChem CID149283677
Molecular FormulaC19H23NO8S
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC NameN-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccccc2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)c1
InChIInChI=1S/C19H23NO8S/c1-29(25,26)20-12-6-4-5-11(9-12)13-7-2-3-8-14(13)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15?,16-,17?,18?,19+/m0/s1
InChIKeyXTLKSWGMTSLSLO-POEJNWFMSA-N
XLogP-0.10
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
CID 155521686
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
CID 142590145
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
CID 142590361
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
(2S)-2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]butanedioic acid
CID 10743696
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
(3R,4R,6S)-6-[2-(3-fluorophenyl)phenoxy]-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 160775249
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-5-methyl-6-(2-phenylphenoxy)oxane-3,4-diol
CID 170240327
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide (CID 149283677) is N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccccc2O[C@@H]2OC(CO)[C@H](O)C(O)C2O)c1.
What is the InChIKey of N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide?
The InChIKey is XTLKSWGMTSLSLO-POEJNWFMSA-N. The full InChI is InChI=1S/C19H23NO8S/c1-29(25,26)20-12-6-4-5-11(9-12)13-7-2-3-8-14(13)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15?,16-,17?,18?,19+/m0/s1.
What are the key properties of N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide?
N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide has a molecular weight of 425.46 g/mol, XLogP of -0.10, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 149283677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).