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

C14H21NO7S — CID 72836882

IUPAC4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-7-10-11(16)12(17)13(18)14(21-2)22-10/h3-6,10-18H,7H2,1-2H3/t10-,11-,12?,13+,14?/m1/s1
InChIKeyZFSGNRZNIQWIAJ-WCCYQHBJSA-N
MW347.39 g/mol
LogP-1.27
Rot. Bonds5

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

4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (PubChem CID 72836882) has the molecular formula C14H21NO7S and a molecular weight of 347.39 g/mol. Its IUPAC name is 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
PubChem CID72836882
Molecular FormulaC14H21NO7S
Molecular Weight347.39 g/mol
Exact Mass347.10
IUPAC Name4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCOC1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-7-10-11(16)12(17)13(18)14(21-2)22-10/h3-6,10-18H,7H2,1-2H3/t10-,11-,12?,13+,14?/m1/s1
InChIKeyZFSGNRZNIQWIAJ-WCCYQHBJSA-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 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (CID 72836882) is 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is COC1O[C@H](CNS(=O)(=O)c2ccc(C)cc2)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is ZFSGNRZNIQWIAJ-WCCYQHBJSA-N. The full InChI is InChI=1S/C14H21NO7S/c1-8-3-5-9(6-4-8)23(19,20)15-7-10-11(16)12(17)13(18)14(21-2)22-10/h3-6,10-18H,7H2,1-2H3/t10-,11-,12?,13+,14?/m1/s1.
What are the key properties of 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide 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 4-methyl-N-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 72836882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).