N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide

C14H21NO7S — CID 165180168

IUPACN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-11-13(18)12(17)10(7-16)22-14(11)21-2/h3-6,10-18H,7H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyDSGVSLMGDLTVKA-RKQHYHRCSA-N
MW347.39 g/mol
LogP-1.27
Rot. Bonds5

About N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 165180168) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID165180168
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC NameN-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide
SMILESCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-11-13(18)12(17)10(7-16)22-14(11)21-2/h3-6,10-18H,7H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyDSGVSLMGDLTVKA-RKQHYHRCSA-N
XLogP-1.27
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide (CID 165180168) is N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide is CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is DSGVSLMGDLTVKA-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-11-13(18)12(17)10(7-16)22-14(11)21-2/h3-6,10-18H,7H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 347.39 g/mol, XLogP of -1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 165180168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).