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

C20H25NO7S — CID 10173356

IUPACN-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C20H25NO7S/c1-29(26,27)21-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyNPADPNSXUJBDSQ-OBKDMQGPSA-N
MW423.49 g/mol
LogP0.16
Rot. Bonds6

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

N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide (PubChem CID 10173356) has the molecular formula C20H25NO7S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
PubChem CID10173356
Molecular FormulaC20H25NO7S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C20H25NO7S/c1-29(26,27)21-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyNPADPNSXUJBDSQ-OBKDMQGPSA-N
XLogP0.16
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(4-phenoxyphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10127088
1-methyl-3-[[4-[[3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]urea
CID 173468215
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-(thieno[2,3-b]thiophen-5-ylmethyl)phenyl]oxane-3,4,5-triol
CID 58843377
(2R,3S,4R,5S)-2-(hydroxymethyl)-6-(3-hydroxyphenyl)oxane-3,4,5-triol
CID 71731174
(2S,3R,4S,5S,6R)-2-(3-benzylphenyl)-6-methyloxane-3,4,5-triol
CID 58422835
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethylsulfonylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89322171
1-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
CID 158041125
1-N,3-N-dimethyl-5-[(Z)-2-[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]benzene-1,3-dicarboxamide
CID 71730798
N-[3-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methanesulfonamide
CID 149283677
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide (CID 10173356) is N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide?
The InChIKey is NPADPNSXUJBDSQ-OBKDMQGPSA-N. The full InChI is InChI=1S/C20H25NO7S/c1-29(26,27)21-15-7-5-12(6-8-15)9-13-3-2-4-14(10-13)20-19(25)18(24)17(23)16(11-22)28-20/h2-8,10,16-25H,9,11H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide?
N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide has a molecular weight of 423.49 g/mol, XLogP of 0.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10173356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).