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

C14H21NO7S — CID 71770443

IUPAC4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H21NO7S/c1-8-2-4-9(5-3-8)23(20,21)15-6-10-12(17)14(19)13(18)11(7-16)22-10/h2-5,10-19H,6-7H2,1H3/t10-,11+,12-,13+,14+/m0/s1
InChIKeyGMRMUSPZXGYVBM-MEBFFEOJSA-N
MW347.39 g/mol
LogP-1.88
Rot. Bonds5

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

4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide (PubChem CID 71770443) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide
PubChem CID71770443
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC Name4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C14H21NO7S/c1-8-2-4-9(5-3-8)23(20,21)15-6-10-12(17)14(19)13(18)11(7-16)22-10/h2-5,10-19H,6-7H2,1H3/t10-,11+,12-,13+,14+/m0/s1
InChIKeyGMRMUSPZXGYVBM-MEBFFEOJSA-N
XLogP-1.88
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide (CID 71770443) is 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is GMRMUSPZXGYVBM-MEBFFEOJSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-8-2-4-9(5-3-8)23(20,21)15-6-10-12(17)14(19)13(18)11(7-16)22-10/h2-5,10-19H,6-7H2,1H3/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide?
4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 347.39 g/mol, XLogP of -1.88, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71770443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).