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

C13H19NO7S — CID 71768868

IUPACN-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCO[C@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO7S/c1-20-13-12(17)11(16)10(15)9(21-13)7-14-22(18,19)8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyIQWBBVXNZYXXDX-BNDIWNMDSA-N
MW333.36 g/mol
LogP-1.58
Rot. Bonds5

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

N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (PubChem CID 71768868) has the molecular formula C13H19NO7S and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
PubChem CID71768868
Molecular FormulaC13H19NO7S
Molecular Weight333.36 g/mol
Exact Mass333.09
IUPAC NameN-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide
SMILESCO[C@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO7S/c1-20-13-12(17)11(16)10(15)9(21-13)7-14-22(18,19)8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyIQWBBVXNZYXXDX-BNDIWNMDSA-N
XLogP-1.58
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide (CID 71768868) is N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is CO[C@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
The InChIKey is IQWBBVXNZYXXDX-BNDIWNMDSA-N. The full InChI is InChI=1S/C13H19NO7S/c1-20-13-12(17)11(16)10(15)9(21-13)7-14-22(18,19)8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide?
N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide has a molecular weight of 333.36 g/mol, XLogP of -1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 71768868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).